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3rd MMCS: Shaping Medicinal Chemistry for the New Decade

3rd MMCS: Shaping Medicinal Chemistry for the New Decade

3rd MMCS: Shaping Medicinal Chemistry for the New Decade

Part of the Molecules Medicinal Chemistry Symposium series
27–29 Jul 2022, Rome, Italy
Drug Discovery, SARS-CoV-2, Drug Design, machine learning, Medicinal Chemistry
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Thank you for your participation in MMCS2022!

We would like to thank our chairs, committee members, speakers, sponsors, and all the attendees for making such a great meeting!
You can already download you certificate by accessing your Sciforum account. Once you're logged-in, go to your profile and click on 'My certificates'.
For any question or comment, please send us an email to mmcs@mdpi.com.
See you at the next edition!!

Welcome from the Chairs

Dear Colleagues,

It is with great pleasure that we announce the 3rd Molecules Medicinal Chemistry Symposium—Shaping Medicinal Chemistry for the New Decade (MMCS2022), to be held in Rome, Italy, from 27 to 29 July 2022.

The conference is co-organized by the Sapienza University of Rome, Department of Drug Chemistry and Technology, and MDPI, the publisher of the open-access journal Molecules. The conference is a follow-up to the successful 2nd Molecules Medicinal Chemistry Symposium—Facing Novel Challenges in Drug Discovery (MMCS2019), held in May 2019 in Barcelona, Spain. This turned out to be a very fruitful forum that delved into numerous topics. The excellent atmosphere was created by the presence of more than 190 attendees from 30 countries.

Encouraged by the great success of the MMCS2019, the three-day MMCS2022 will continue to address a large audience and a wide variety of current medicinal chemistry topics. The MMCS2022 will be organized into a number of thematic sessions on the medicinal chemistry of particularly challenging diseases, novel and revisited drug discovery approaches, and medicinal chemistry stories about recently implemented projects in areas not covered in the other sessions—target and hit identification, hit-to-lead optimization, the tuning of physicochemical and pharmacokinetic properties, preclinical and clinical development, etc.

In each session, two prominent and inspiring keynote speakers will share the program with a number of oral communications selected from among the contributions submitted by young researchers. The program will be complemented by poster presentations and social events.

We look forward to seeing you in Rome.

Prof. Rino Ragno
Editor of the Medicinal Chemistry Section of Molecules

and

Prof. Diego Muñoz-Torrero
Editor-in-Chief of the Medicinal Chemistry Section of Molecules

MMCS2022 Chairs

Conference Secretariat

Ms. Lucy Chai
Dr. Ana Sanchis
Mr. Pablo Velázquez
Email: mmcs@mdpi.com

Local Organizing Committee

Prof. Dr. Rossella Fioravanti
Prof. Dr. Sergio Valente
Prof. Dr. Dante Rotili
Dr. Manuela Sabatino
Dr. Lorenzo Antonini
Dr. Eleonora Proia
Dr. Filippo Sapienza
Prof. Dr. Rino Ragno

Conference Chairs

Professor Rino Ragno

Sapienza University of Rome, Italy

Introduction
Bio
Rino Ragno is a full professor at the Drug Chemistry and Technology Department - Pharmacy and Medicine Faculty, Sapienza University of Rome. He started as medicinal chemist doing synthesis for about 10 years then as Italian NIH fellow spent two years in the Prof. G. R. Marshall’s lab at Washington University in St. Louis. In 2017 he achieved the national abilitation as Full Professor in medicinal chemistry. Prof. Rino Ragno is co-author of more than 120 peer reviewed artcles on interantional journals at high impact factor.

Professor Diego Muñoz-Torrero

University of Barcelona, Spain

Introduction
Bio
Prof. Diego Muñoz-Torrero is Associate Professor of Organic and Medicinal Chemistry at the Faculty of Pharmacy and Food Sciences, University of Barcelona (UB). He is Head of the Laboratory of Pharmaceutical Chemistry and belongs to the Governing Board of the Institute of Biomedicine (IBUB). He belongs to the editorial advisory board of several medicinal chemistry journals and serves as the Editor-in-Chief of the Medicinal Chemistry Section of the MDPI journal Molecules.

Conference Committee

Dr. Jóhannes Reynisson FRSC

School of Pharmacy and Bioengineering, Keele University, UK

Introduction

Prof. Dr. Florenci V. González

Universitat Jaume I, Spain

Introduction

Prof. Dr. Maria Emília Sousa

Laboratory of Organic and Pharmaceutical Chemistry (LQOF), University of Porto, Portugal,
Interdisciplinary Centre of Marine and Environmental Research (CIIMAR), Portugal.

Introduction
Bio
www.ff.up.pt/esousa

Prof. Dr. Anne Roivainen

Turku PET Centre, University of Turku and Turku University Hospital, Finland

Introduction

Prof. Dr. Giuseppe Manfroni

Dipartimento di Science Farmaceutiche, Università degli Studi di Perugia, Italy

Introduction

Prof. Dr. Mariana Spetea

University of Innsbruck, Institute of Pharmacy, Center for Molecular Biosciences Innsbruck (CMBI), Austria.

Introduction

Prof. Dr. Jorge Salvador

Laboratory of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Coimbra, Portugal

Introduction

Prof. Dr. Mariarosaria Miloso

Experimental Neurology Unit, School of Medicine and Surgery, Milan Center for Neuroscience, University of Milano-Bicocca, Italy

Introduction

Prof. Dr. Massimo Bertinaria

Department of Drug Science and Technology, University of Turin, Italy

Introduction

Prof. Dr. Helen Osborn

School of Pharmacy, University of Reading, UK

Introduction

Prof. Dr. Josef Jampilek

Faculty of Natural Sciences, Comenius University in Bratislava, Slovakia

Introduction

Prof. Dr. Bernard Maigret

LORIA Institute, CNRS - INRIA - Lorraine University, France

Introduction

Dr. Dante Rotili

Department of Chemistry and Technology of Drugs, Sapienza University of Rome, Italy

Introduction

Keynote Speakers

Prof. Dr. Kelly Chibale

Drug Discovery and Development (H3D) Centre, University of Cape Town (UCT), South Africa

Introduction
Talk
Combating Multi-Drug Resistance in Tuberculosis: strategies underpinned by Medicinal Chemistry
Bio
Prof Kelly Chibale is the Founder and Director of H3D. He is also the founding Director of the South African Medical Research Council Drug Discovery and Development Research Unit at UCT. He is the Neville Isdell Chair in African-centric Drug Discovery & Development, a Professor of Organic Chemistry, and a Tier 1 South Africa Research Chair in Drug Discovery.

Prof. Dr. Janine Cossy

Molecular Chemistry and Catalysis, ESPCI Paris, France

Introduction
Talk
Natural products: A good starting point for accessing bioactive compounds
Bio
Janine Cossy graduated from Reims University and after a postdoctoral stay in the US, she returned to Reims where she became, in 1990, Director of Research at the CNRS. In the same year, she moved to Paris where she was appointed Professor at the ESPCI Paris. J. Cossy’s research interests focus on the synthesis of natural and/or bioactive compounds and on the development of synthetic methods. Her research efforts have resulted in more than 540 publications and 18 patents. In 2017, She was elected at the French Academy of sciences.

Prof. Dr. Svetlana B. Tsogoeva

Organic Chemistry Chair I and Interdisciplinary Center for Molecular Materials (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany

Introduction
Talk
Multi-Step Domino Reactions: Facile Access to Antiviral and Antimalarial Agents
Bio
Svetlana B. Tsogoeva graduated with Distinction from St. Petersburg State University, where she completed her doctoral thesis in 1998. Then, she moved to the Johann Wolfgang Goethe University for postdoctoral research. In 2000 she joined the Degussa AG as a research scientist. In 2002 she was appointed a first junior professor in Germany at the Georg-August-University of Göttingen. Since 2007 she has been Professor of Organic Chemistry at the Friedrich-Alexander University of Erlangen-Nürnberg.

Prof. Dr. Maria Laura Bolognesi

Dipartimento di Farmacia e Biotecnologie, Università di Bologna, Italy

Introduction
Bio
Maria Laura Bolognesi is Professor of Medicinal Chemistry, Coordinator of the Biotechnological, Biocomputational, Pharmaceutical and Pharmacological Sciences PhD Program at the University of Bologna. She also serves as Rector Delegate for International Relations to Latin America. Her research is concerned with the design, synthesis, and biological investigation of small molecules in the neurodegenerative and neglected tropical disease therapeutic areas. She has a track record of more than 175 publications in high-ranked scientific journals, including patents and patent applications, and numerous invited talks worldwide. She was awarded a Distinguished Visiting Professor Fellowship at the Complutense University of Madrid in 2009, a PVE Fellowship at the University of Brasilia in 2014 and Professeur Invité at Université Caen Normandie in 2018. She is also an Associate Editor of Journal of Medicinal Chemistry and serves in the Advisory Board of the European Federation of Medicinal Chemistry.

Prof. Dr. Olalla Vázquez

Philipps-Universität Marburg, Germany

Introduction
Bio
Olalla Vázquez graduated with Honours from the University of Santiago de Compostela, where she completed her PhD under the supervision of Prof. Mascareñas. As PhD student, she visited the labs of Prof. Verdine and Prof. Seitz. Afterwards, she returned to Berlin as Marie Curie postdoctoral fellow. In 2014 she was appointed as Assistant Professor (W1) at the University of Marburg to manage the newborn Chemical Biology division. In April 2020, Olalla successfully passed her tenure evaluation, and was promoted to Associate Professor (W2) in January 2021. Innovative optochemical tools and epigenetics are the core of her research.

Prof. Dr. Mauro Maccarrone

Department of Biotechnological and Applied Clinical Sciences, University of L'Aquila, L'Aquila (Italy)

Introduction
Talk
Plant-Derived & Endogenous Cannabinoids: Different in Nature
Bio
Mauro Maccarrone, Dr. Enzymology and Bio-Organic Chemistry, is Professor and Chair of Biochemistry at the Department of Biotechnological and Applied Clinical Sciences, University of L’Aquila (Italy). He is also Head of the Lipid Neurochemistry Unit at the European Center for Brain Research – IRCCS Santa Lucia Foundation, Rome (Italy). Chair of the 2015 Gordon Research Conference on “Cannabinoid Function in the CNS”. Visiting Professor at Leiden University in 2017, and at University of Cambridge in 2019. He authored more than 500 full papers, and is listed among the Top Italian Scientists. For his research activity he has received, among other prizes, the “2020 Tu Youyou Award”.

Prof. Dr. Antonello Mai

Sapienza University of Rome, Roma, Italy

Introduction
Bio
Antonello Mai is a Full Professor in the Department of Drug Chemistry and Technologies, in Sapienza University of Rome. He is a professor of the following courses at the Faculty of Pharmacy and Medicine of Sapienza University of Rome involving Medicinal Chemistry: Medicinal Chemistry 1, Medicinal Chemistry 2, Medicinal Chemistry 3, Medicinal Chemistry and Toxicology Analysis, Pharmaceutical Biotechnology. He has great expertise in 1) organic synthesis; 2) synthesis of new potential bio-active compounds, particularly in the field of epigenetics (inhibitors of DNMTs, HDACs [unselective and class-selective], HATs, sirtuins, PRMTs, HKMTs, and HDs), anticancer agents, antiviral agents (anti-human picornavirus compounds (disoxaril analogues), and anti-HIV-1 compounds belonging to the non-nucleoside reverse transcriptase inhibitor classes (DABOs, S-DABOs, DATNOs, F2-S-DABOs, Amino-DABOs), antibacterial (oxacine analogues), antimycobacterial (oxacine and U-100480 analogues) and antifungal (trichostatin A, pyrrolnitrin, and bifonazole analogues) agents, and CNS agents (pyrrolobenzodiazepines active as analgesic, antidepressant and nootropic compounds); 3) development of new methodology for the synthesis of heterocycles; 4) analysis and purification of organic mixtures; 5) study and characterization of organic molecules.

Prof. Dr. Gabriele Cruciani

Chemistry Department, University of Perugia, Italy

Introduction
Bio
Gabriele Cruciani is full professor of Organic Chemistry and Cheminformatics at the University of Perugia, Italy. Prof. Cruciani is the scientific director of Molecular Discovery company based in London, of Molecular Horizon based in Perugia, Italy, and of Montelino Therapeutics based in Boston, USA. He’s also the director of the human Cytochrome Consortium Initiative (a consortium of seven pharmaceutical companies collaborating to address metabolism issues in predictive human metabolism) and a member of the technical scientific advisory board of several pharmaceutical companies. In 2001 he got the Corvin Hansch Award from the Molecular Modeling Society in USA for his work on QSAR and Molecular Modeling, in 2005 he got the Research Award from Società Chimica Italiana, Organic Chemistry Division, and in 2009 he was the recipient of the Novartis Research Award. In 2014 he was the recipient of the gold medal Angelo Mangini award from Italian Chemical Society and finally in 2015 he was the recipient of the gold medal Herman Wold Award from Swedish Chemical Society. Prof. Cruciani made significant contributions to the field of ADME and computer-aided drug design, due to his over two decades of software production for data mining and drug discovery experience, focused on drug informatics, cheminformatics, small-molecule and target informatics, and virtual screening. He obtained several EU grants and Italian research grants, plus a number of support grants from pharmaceutical companies. Cruciani is included in the Top Italian Scientists list.

Prof. Dr. Manfred Jung

University of Freiburg, Germany

Introduction
Talk
Chemical Epigenetics - targeting reversible histone acetylation and methylation
Bio
Manfred Jung is an expert in the Medicinal Chemistry and Chemical Biology of epigenetic inhibitors and probes. His research groups works on synthesis, assay development and screening for epigenetic modifiers. Manfred did his PhD at the University of Marburg in 1993, then worked as a postdoc with T. Durst at the University of Ottawa. From 1994 to 2003 he was a junior group leader at the University of Münster From 2003 on he was a Professor of Pharmaceutical Chemistry at the University of Freiburg and since 2011 he is Full Professor there. He was appointed twice as Senior Fellow at the Freiburg Institute of Advanced Studies (FRIAS) and is the co-speaker of the Collaborative Research Centre “Medical Epigenetics” in Freiburg.

Prof. Dr. Markus Kalesse

Institute of Organic Chemistry, Leibniz University Hannover, Germany

Introduction
Bio
Markus Kalesse is a Professor at the Institute for Organic Chemistry, Centre for Biomolecular Drug, Leibniz Universität Hannover. Since 2005 he is also the Director at the Helmholtz Center for Infection Research and head of Medicinal Chemistry in Braunschweig. Prof. Kalesse did his PhD at the Technical University of Hannover in 1991, then worked as a postdoc with Prof. Dr. S. D. Burke and Prof. Dr. L. L. Kiessling from the University of Wisconsin, Madison, USA. He is also a Member of the “Fachkollegiaten” at the DFG, and was awarded the Novartis Lecturer award on 2004-2005.

Prof. Dr. Rebecca Wade

Heidelberg Institute for Theoretical Studies (HITS) and Heidelberg University, Germany

Introduction
Bio
Rebecca Wade leads the Molecular and Cellular Modeling group at Heidelberg Institute for Theoretical Studies (HITS) and is Professor of Computational Structural Biology at the Center for Molecular Biology at Heidelberg University (ZMBH). Rebecca Wade studied at Oxford University and, following postdoctoral research at the universities of Houston and Illinois, became a group leader at the European Molecular Biology Laboratory (EMBL) in Heidelberg in 1992. She moved to HITS in 2001. Rebecca Wade’s research is focused on the development and application of computer-aided methods to model and simulate biomolecular interactions. Her research group has developed novel protein structure-based methods for drug discovery and protein engineering, most recently for studying drug binding kinetics, as well as multiresolution computational approaches to investigate macromolecular association and the effects of macromolecular crowding. Rebecca Wade’s research has been published in over 250 scientific papers, as well as software programs and web servers that are used world-wide. She is an Associate Editor of the Journal of Molecular Recognition and PloS Computational Biology. She was awarded the 2004 Hansch Award of the QSAR and Modelling Society and the 2016 International Society of Quantum Biology and Pharmacology (ISQBP) Award in Computational Biology and was the 2020 Molecular Graphics and Modeling Society (MGMS) lecturer.

Dr. Carles Galdeano

Serra Hunter Lecturer Professor, University of Barcelona, Spain

Introduction
Talk
Expanding the toolbox of E3 ligases for PROTACs: drugging the Fbxw7 E3 ligase
Bio
Dr Carles Galdeano is currently a Serra Hunter Lecturer Professor at University of Barcelona. He obtained his PhD in medicinal chemistry at University of Barcelona. After that, he spent 3 years post-doc in the Alessio Ciulli’s lab (first at University of Cambridge and later at University of Dundee) where together they develop the first potent VHL ligands described. His postdoctoral discoveries represented a breakthrough in the PROTACS field. In 2015, he returned to the University of Barcelona to work in collaboration with Prof Barril until 2019, when he started his independent research lab.

Registration

The registration fee includes attendance of all conference sessions, morning/afternoon coffee breaks and lunches, conference bag and program book.

Participation to the conference is considered final only once the registration fees have been paid. The number of participants is limited: once the number of paid registrations reaches the maximum number of participants, unpaid registrations will be cancelled.

Please note that, in order to finalize the scientific program in due time, at least one registration by anyone of the authors, denoted as Covering Author, is required to cover the presentation and publication of any accepted abstract. Covering Author registration deadline is 27 June 2022. Your abstract will be withdrawn if your registration is not complete by this date.

When registering, please provide us with your institutional email address. This will accelerate the registration process. If you are registering several people under the same registration, please do not use the same email address for each person, but their individual institutional email addresses. Thank you for your understanding.

Certificate of Attendance: Upon request, the participants of the event will receive an electronic Certificate of Attendance by email once the event is concluded.

Registration Extra Type: 60€, including gala dinner per person. Please note that any accompanying people who will want to attend the gala need to register too with this extra type. The gala dinner will take place in a restaurant close to the Colosseum of Rome, being part of the Luna Rossa group.

Registration Options
Early Bird
Until 25th May 2022 		Regular
Until 10th July 2022 		Late
From 11th July 2022 		Supported documents
Academic 400.00 EUR 500.00 EUR 570.00 EUR
Academics from Sapienza University of Rome 320.00 EUR 400.00 EUR 480.00 EUR
Members of the Department of Drug Chemistry and Technologies (Sapienza University of Rome) 280.00 EUR 350.00 EUR 420.00 EUR Scanned accreditation document as a member of the department is required.
Student 250.00 EUR 300.00 EUR 350.00 EUR Scanned copy or photograph of your current student ID is required.
Guest Editors/Board Members of Molecules or Media Partner journals 300.00 EUR 400.00 EUR 500.00 EUR
Non-Academic 650.00 EUR 750.00 EUR 850.00 EUR
Registration Options
Start date - End date Price
Registration Extra Type (Gala dinner) 10th June 2022-27th July 2022 60.00 EUR

Free Registration Options
Invited Speakers and MDPI Guests
Workshop "Live Demonstration of CDD Vault for Accelerating Drug Discovery"

Cancellation policy

Cancellation of paid registration is possible under the terms listed below:

> 2 months before the conference

Full refund but 60 EUR are retained for administration

> 1 month before the conference

Refund 50% of the applying fees

> 2 weeks before the conference

Refund 25% of the applying fees

< 2 weeks before the conference

No refund
Visa Support Letters

- Applicants must have paid for registration and submitted an abstract in order to get a letter of support.
- Applicants must provide us with a scan of their valid in date passport that contains a photo of them.
- Applicants must provide us with an academic CV, two references from their institution (contact information including institutional email and phone) and a letter of support from their institution to confirm that they support the delegate attending the meeting.
- This must be carried in good time before the meeting, “last minute” requests will not be processed.

Disclaimer

We will endeavour to present the program advertised. However, in the unlikely event that MDPI shall deem it necessary to cancel the conference, all pre-paid registration fees will be reimbursed. MDPI shall not be liable for reimbursing the cost of travel or accommodation arrangements made by individual delegates. Tours run by third parties may be subject to cancellation or alteration.

Beware of Unauthorized Registration and Hotel Solicitations

Note that Sciforum is the only official registration platform to register to MMCS 2022, and that we are not associated with any hotel agency. While other hotel resellers and travel agencies may contact you with offers for your trip, they are not endorsed by or affiliated with MMCS 2022 or Sciforum. Beware that entering into financial agreements with non-endorsed companies can have costly consequences.

Insurance

The organizers do not accept liability for personal accident, loss, or damage to private property incurred as a result of participation in the MMCS 2022. Delegates are advised to arrange appropriate insurance to cover travel, cancellation costs, medical, and theft or damage of belongings.

Payment methods

Wire transfer, Credit card

Free Workshop organized by Collaborative Drug Discovery

Live Demonstration of CDD Vault for Accelerating Drug Discovery
Workshop by Dr Susana Tomasio, Collaborative Drug Discovery
Collaborative Drug Discovery cordially invites you to a free, conference-associated workshop:
Live Demonstration of CDD Vault for Accelerating Drug Discovery


The hands-on workshop is free of charge and will take place on

Wednesday 27th July 2022/ 14:15 – 15:00

The workshop will be a live demonstration of the CDD Vault platform and it will show how this can help scientists to organize their data and accelerate their research. In this workshop you will learn why data management is a key component of the drug discovery process.

CDD Vault is a complete and essential informatics platform used by drug discovery researchers around the globe. It helps project teams manage, analyze, and present data for biotech companies, CROs, academic labs, research hospitals, agrochemical and consumer goods companies. This modern web application can be used to register molecules, biological entities, mixtures and all the assay data associated with your experiments, allowing scientists to organize their data in a simple to use and secure system.

At the end of the workshop, attendees will be able to request a free trial of the CDD Vault platform and test it with their own data.

Do not miss this great opportunity and register for free now for the workshop!

Gala dinner

The gala dinner of MMCS2022 will take place at Ristorante Pizza Forum Roma - Forno a Legna located at via San Giovanni in Laterano 34/38, near the Colosseum, on the night of Thursday 28 July 2022 (around 20:00):

Please register for it before Monday, 11 July and save yourseat. Do not miss the opportunity to join us in this conference social event!
You can register here.

Program Overview

The preliminary program of 3rd MMCS: Shaping Medicinal Chemistry for the New Decade is now available.

Program Structure
Wednesday 27 July 2022 Thursday 28 July 2022 Friday 29 July 2022

Morning

Check-in

Opening Ceremony

Session 1: Molecules against drug resistant microorganisms and SARS-CoV-2

Session 4: Part II

Session 6: Part III
Coffee Break
 Coffee Break
 Coffee Break

Session 3: Machine Learning in Drug Design

Session 6: Medicinal Chemistry Tales

Session 5: Multitarget Drug Discovery
Lunch Lunch & Poster Session A
Lunch & Poster Session B
Workshop 1
Afternoon

Session 4: Natural Compounds in Drug Discovery

Session 6: Part II

 Session 5: Part II
Coffee Break

Social Events

 Coffee Break

Session 2: Targeting Proteins for Degradation: PROTACS, PHOTACS, LYTACs, and molecular glues

 Awards Ceremony
& Closing Remarks

Flash Posters Presentations

Detailed Program

Wednesday 27 July 2022

08:15 – 08:45

Registration Desk Open (Check-in)

08:45 – 09:00

Welcome

Chairs: Prof. Rino Ragno and Prof. Diego Muñoz-Torrero

Open ceremony and greetings from the Director of the Department and the deputy-rector at the International Area of Sapienza: Prof. Claudio Villani and Prof. Bruno Botta

Session 1

Molecules against drug resistant microorganisms and SARS-CoV-2
Chaired by Prof. Maria Emília Sousa

09:00 – 09:30

Keynote talk:
Svetlana Tsogoeva "Multi-Step Domino Reactions: Facile Access to Antiviral, Antimalarial and Anticancer Agents"

09:30 – 10:00

Keynote talk:
Kelly Chibale "Combating Multi-Drug Resistance in Tuberculosis: strategies underpinned by Medicinal Chemistry

10:00 – 10:15

Thanigaimalai Pillaiyar "Small molecule inhibitors of SARS-CoV-2 Mpro: Enzyme inhibition and mechanism, antiviral activity, structure-activity relationship, and X-ray structure determination"

10:15 – 10:30

Angelo Oneto "Potent, non-peptidic irreversible inhibitors of SARS-CoV-2 main protease"

10:30 – 10:45

Elisabetta di Bello "Effects of Structurally Different HDAC Inhibitors against Trypanosoma Cruzi, Leishmania and Schistosoma mansoni"

10:45 – 11:00

Eleonora Proia "Ligand-Based and Structure-Based Predictive Models for SARS-CoV-2 Main Protease Ligands"

11:00 – 11:30

Coffee Break

Session 3

Machine Learning in Drug Design
Chaired by Prof. Rino Ragno

11:30 – 12:00

Keynote talk:
Gabriele Cruciani "Exploiting PROTAC technology as an innovative for the treatment of lethal prostate cancer"

12:00 – 12:15

Maxime Langevin "What kind of applicability domain for molecular generative artificial intelligence?"

12:15 – 12:30

Barak Akabayov "Expanding the chemical space of a hit molecule obtained by NMR fragment screening using machine-learning"

12:30 – 12:45

Franco Lombardo "Human Dose Prediction in Drug Discovery: (when) is it possible?"

12:45 – 13:00

Vesna Rastija "Antitumor activity of rhodanine derivatives: Quantitative structure-activity relationship and molecular docking study"

13:00 – 15:00

Lunch

14:15 – 15:00

Workshop 1

Session 4

Natural Compounds in Drug Discovery (Part 1)
Chaired by Prof. Mariana Spetea

15:00 – 15:30

Keynote talk:
Janine Cossy "Synthetic Approach to a Natural Antitumor Agent"

15:30 – 15:45

Göklem Üner "A new perspective to natural product chemistry: non-apoptotic cell death induction via small molecule based supramolecular particles originating from sapogenins"

15:45 – 16:00

Mariana Spetea "The plant-derived alkaloid, sewarine, as a novel kappa-opioid receptor ligand: An experimental assessment and molecular docking"

16:00 – 16:15

Laura Treiber "Synthesis of the upper binding arm of kibdelomycin, a novel broad-spectrum, Gram-positive focussed antibiotic without cross-resistance to known gyrase inhibitors"

16:15 – 16:30

Filippo Umberto Sapienza "New potential applications of essential oils; an insight on Py-OE (3dQsar)"

16:30 – 17:00

Coffee Break

Session 2

Targeting Proteins for Degradation: PROTACS, PHOTACS, LYTACs, and molecular glues
Chaired by Prof. Massimo Bertinaria

17:00 – 17:30

Keynote talk:
Carles Galdeano "Expanding the toolbox of E3 ligases for PROTACs: drugging the Fbxw7 E3 ligase"

17:30 – 18:00

Keynote talk:
Manfred Jung "Dual inhibitors of acetylation and fatty acid-deacylation by the NAD dependent histone deacetylase Sirtuin2 (Sirt2)"

18:00 - 18:15

Maurizio Pellecchia "NMR- and structure-guided design of Lysine covalent ligands for PPI antagonists and degraders"

18:15 – 18:45

Flash Poster Session

Dariia Samofalova "Identification Of Novel Potential Inhibitors Of Dpre1 From Mycobacterium Tuberculosis And Mycobacterium Bovis"

Olga Bobileva "3-(Adenosylthio)methyl benzoic acid with modified adenosine as SARS-CoV-2 methyltransferases inhibitors"

Bahne Stechmann "Identifying molecules against SARS-CoV-2 and future pandemics collaboratively within an open-access research infrastructure initiative"

Federica Blua "Design and synthesis of encorafenib-based BRAF-V600E degraders"

Salvatore Galati "VenomPred: A Machine Learning Based Platform for Molecular Toxicity Predictions"

Arianna Colcerasa "Synthesis and biological evaluation of Schistosoma mansoni Sirtuin2 (SmSirt2) inhibitors"

Noemí Vilella "Targeting Plasmodium falciparum dihydroorotate dehydrogenase: design, synthesis, co-crystallization and biological evaluation of new 3-hydroxypyrazole scaffold-based inhibitors"

Manuel Schriefer "Synthesis of the lower binding arm of kibdelomycin, a novel gyr B- and topo IV-inhibitory antibiotic"

Alessandra Salerno "A fragment-based approach for the development of trypanothione reductase inhibitors as antileishmanial agents"

Marc Panosetti "Design, synthesis and biological evaluation of new RNA ligands targeting miR-210: modulation of the circadian clock for cancer chemotherapy"

Thursday 28 July 2022

Session 4

Part II
Chaired by Prof. Mariana Spetea

09:00 – 09:30

Keynote talk:
Markus Kalesse "Stereoselective Sparteine-free 1,2-Metallate Rearrangements in the Syntheses of Chondrochlorene and Meridamycin"

09:30 – 09:45

Maria Carpena "How to solve the quantification issues inherited from the antioxidant assays based on single-electron transfer? A mathematical approach"

09:45-10:00

Sandra Kovachka"Panicein A Hydroquinone (PAH) and analogs overcome chemotherapy resistance in cancer cells"

10:00 – 10:15

Abdellah Ezzanad "Effect of neurogenesis promoters, phorbol esters and derivatives of 12-deoxyphorbol esters, on the inhibition of cytochrome P450"

10:15 – 11:00

Coffee break

Session 6

Medicinal Chemistry Tales – Part I
Chaired by Dr. Jóhannes Reynisson FRSC

11:00 – 11:30

Keynote talk:
Mauro Maccarrone “Plant-Derived & Endogenous Cannabinoids: Different in Nature”

11:30 – 11:45

Flavio Emery "Synthesis and structural activity relationships of novel isoindolone series against Trypanosoma brucei rhodesiense"

11:45 – 12:00

Elizabeth Lopes "Identification of a Novel Scaffold for Dual MDM2/X Inhibition"

12:00 – 12:15

Carmen Cerchia "Discovery of novel naphthylphenylketone and naphthylphenylamine derivatives as Cell Division Cycle 25B (CDC25B) Phosphatase Inhibitors via in silico design"

12:15 – 12:30

Rosana Ribić "Design, synthesis and evaluation of immunostimulating activities of mannosylated desmuramyl peptides containing lipophilic substituents"

12:30 – 12:45

Eleonora Diamanti "Targeting the Energy-Coupling Factor Transporters: a novel antibacterial target"

12:45 – 14:45

Lunch break

Session 6 - Part II
Chaired by Dr. Jóhannes Reynisson FRSC

14:45 - 15:15

Keynote talk:
Rebecca Wade - "Mapping dynamic protein binding sites for the design of selective anti-infective agents"

15:15 – 15:30

Chiara Borsari “Volume Scanning, a Rational Approach to Covalent PI3Ka Inhibitors”

15:30 – 15:45

Ouldouz Ghashghaei “Facilitated Access to Novel Aryl Hydrocarbon Receptor Ligands through Extended Multicomponent Reactions”

15:45 – 16:00

Johannes Reynisson “The cytotoxic potential of cationic triangulenes against tumour cells”

16:00 – 16:15

Cristina Maccallini “The inhibition of iNOS as a promising strategy against cancer development: good news from novel phenyl-amidine based compounds”

16:15 – 16:30

Ariadna Gil-Martinez “Targeting multimeric G-quadruplex structures using reinforced ligands”

Friday 29 July 2022

Session 6

Part III
Chaired by Dr. Jóhannes Reynisson FRSC

09:00 – 09:30

Keynote talk:
Olalla Vázquez "Our Journey To Achieve Photoinhibition of Haematopoiesis in Vivo"

09:30 – 09:45

Marta Giorgis "Targeting Acute Myelogenous Leukemia using potent human dihydroorotate dehydrogenase inhibitors based on the 2-hydroxypyrazolo[1,5-a]pyridine scaffold: from academy to clinic"

09:45-10:00

Jorge González García "Delivery of a potent G-quadruplex DNA binder to cancer cells by aptamer functionalized liposomes"

10:00 – 10:15

Sundus Erbas Cakmak "Regulation Of Gene Expression With Smart Activatable Therapeutics"

10:15 – 10:30

Stefan Laufer "Discovery And Development Of A Mkk-4 Inhibitors To Increase Liver Regeneration"

10:30 – 11:15

Coffee break

Session 5

Multitarget Drug Discovery – Part I
Chaired by Prof. Dante Rotili

11:15 – 11:45

Keynote talk:
Maria Laura Bolognesi “Expanding the polypharmacology toolbox for neurodegenerative diseases”

11:45 – 12:00

Elisabetta Marini "Multitarget antioxidant NO-donor organic nitrates: a novel approach to overcome nitrates tolerance"

12:00 – 12:15

Jussara Amato "Anticancer activity of G-quadruplex DNA-targeting monohydrazone based compounds"

12:15 – 12:30

Laura Fumagalli "Novel series of multitarget ligands for the treatment of Type 2 Diabetes."

12:30 – 12:45

Diogo Rodrigo Moreira "Studies of potency and efficacy of an optimized dihydroartemisinin-quinoline hybrid against multiple stages of the Plasmodium life cycle"

12:45 – 14:30

Lunch break

Session 5 - Part II
Chaired by Prof. Dante Rotili

14:30 – 15:00

Keynote talk:
Antonello Mai “Epi-Polypharmacology: A Medicinal Chemistry Perspective”

15:00 – 15:15

Chiara Disraeli “Synthesis, biological activity and physicochemical properties evaluation of antiplasmodial pyrimido[1,2-a]benzimidazoles”

15:15 – 15:30

Raquel Gil-Edo “Multitarget inhibitors as anticancer agents with immunomodulatory and antiangiogenic properties”

15:30 – 15:45

Maurinne Bonnet “Design, synthesis and biological evaluation of novel RNA binders”

15:45 – 16:00

Giorgia Canini “In silico characterization of glucosylceramide synthase (GCS) binding site by Induced Fit Docking, Molecular Dynamics and Metadynamics”

Awards Ceremony & Closing Remarks

Poster sessions

Posters have been divided in two groups and each poster will be presented in one of the two poster sessions:

  • Poster Session A – Thursday, 28 July 2022; 13:45-14:45h
  • Poster Session B – Friday, 29 July 2022; 13:30-14:30h

The session in which each poster will be presented can be found HERE, together with the posters' numbers, titles, and presenters' names. Please contact us if the poster presenter's name is incorrect in the list.

Please print your poster prior to the conference. Note that maximum poster size limited to 90 x 150 cm, vertical orientation preferred.

Conference Book

To view this content, you need to be logged in to Sciforum platform and registered to this specific event.

Venue, Travel and Accommodation

Rome

Rome today is one of the most idyllic tourist destinations in the world, due to the incalculable immensity of its archaeological and art treasures, as well as for the charm of its unique traditions, the beauty of its panoramic views, and the majesty of its magnificent "villas" (parks).

Rome has been one of the world's most visited cities for the past two millennia. In the Roman times, Rome was the centre and the most powerful city of Western Civilization, ruling all the Mediterranean, Northern Africa, England and parts of the Middle East. Afterwards, it became one of the most important cities in Christianity, since the pope, the head of the Roman Catholic Church, resides in Rome. It became a worldwide centre of pilgrimage, and later in the Renaissance, as the city became a major European capital of the arts, education, philosophy and trade; becoming an important crossroads for bankers, artists and other people in general.


Most popular tourist attractions

Rome's two most popular tourist destinations are the Vatican Museums and Colosseum (the world's 37th and 39th most popular tourist destinations respectively). Other popular sites include St Peter's Basilica, the Forum Romanum, the Pantheon, the Trevi Fountain, the Spanish Steps, Via Condotti, Via Veneto, the Capitoline Museums, the Villa Borghese gardens, the Villa Giulia, Piazza Navona, the Basilica di Santa Maria Maggiore, the Archbasilica of Saint John Lateran, the Piazza del Popolo, the Castel Sant'Angelo, the Campo de' Fiori, the Quirinal Palace, the Lateran Palace and the Palazzo Barberini, to name a few.

For a complete overview, visit https://www.turismoroma.it/en.

Sapienza University of Rome

The Sapienza University of Rome is a research university that is located in Rome, Italy. Formally known as Università degli Studi di Roma "La Sapienza", it is one of the largest European universities by enrolment and one of the oldest in history, founded in 1303. The University is one of the country's most prestigious universities and commonly ranks first in both national and continental rankings. In 2018, 2019 and 2021 it ranked first in the world for classics and ancient history.

Address: Piazzale Aldo Moro, 5, 00185 Roma RM, Italy (Google maps)

You can find a map of Sapienza in here: https://www.uniroma1.it/sites

TRAVEL

BY PLANE
Rome has two international airports, but the main one is Leonardo da Vinci International Airport in Fiumicino (FCO). The airport is located at 32 km from Rome city centre and is well connected to airport hubs in Europe and several locations around the world. For more information about the airport and flights, please visit the official website www.adr.it

Once you get to the airport, you have several options to reach the city centre and/or the conference venue.

To the city centre:

- By shuttle bus: The 'Leonardo da Vinci' airport can be reached by several bus lines. Information on timetables, routes and ticket prices can be found on the websites of the various companies and here.

- By train: Trenitalia railway services (https://www.trenitalia.com).
The Leonardo express, non-stop service dedicated exclusively to airport passengers to/from Roma Termini with departures every 15 minutes and travel time of 32 minutes.
The FL1 regional line trains from/to other Rome stations, with departures every 15 minutes on working days and every 30 minutes on weekends and holidays.

- By taxi: Taxi service is available at Terminal 1 and Terminal 3 Arrival areas. Authorized Taxi vehicles are white with a “TAXI” sign on the roof. The symbol of the Municipality of reference is fixed to the front doors and the license number is on the doors, on the back and inside the vehicle. You can find information on different fixed fares in here.

ACCOMMODATION

We want your stay in Rome during the conference to be as good as possible. With that in mind, we have agreed a discounted price with some hotels to make your accommodation choice easier:

  • Hotel Aphrodite: 15% discount on the best available rate for single and double (for sole occupancy or standard) rooms, booking on the website www.hotelaphrodite.com by using the promo code “MMCS” (valid from July 27th to 29th). Only 1 km away from the conference venue.
With others hotels, we fixed some prices for the dates of the conference, so please contact the hotel and mention the name of the conference when making your reservations:

To ensure availability, we encourage you to book your accommodation as soon as possible.


Beware of Unauthorized Registration and Hotel Solicitations

Note that Sciforum is the only official registration platform to register to MMCS2022, and that we are not associated with any hotel agency (other than the listed above). While other hotel resellers and travel agencies may contact you with offers for your trip, they are not endorsed by or affiliated with MMCS2022 or Sciforum. Beware that entering into financial agreements with non-endorsed companies can have costly consequences.

Piazzale Aldo Moro, 5, 00185, Rome, Italy

Maps of Sapienza Università di Roma

Venue: Department of Chemistry and Pharmaceutical Technologies - Sapienza University of Rome
Address: Piazzale Aldo Moro, 5, 00185 Roma RM, Italy (Google maps)

Coronavirus, advice from the Sapienza University

ENTERING ITALY

Italy applies health-related restriction measures to incoming travellers, which may vary depending on their country of origin. You can find actualized information on the following website: https://www.italia.it/en/useful-info/covid-19-updates

GOING TO SAPIENZA UNIVERSITY

From September 1, 2021, university staff, students, suppliers, visitors and anyone who enters the university premises must have and is required to show their EU Digital Covid Certificate-Green pass (OR non-EU equivalent) - (Decree-law no 111 - August 6th).
On the following webpage, all attendees can find information and guidelines for university activities based on the current COVID-19 regulations: https://www.uniroma1.it/en/notizia/coronavirus-advice-sapienza-community

USE OF MASKS IN SAPIENZA UNIVERSITY

Masks should be worn in the venue facilities during the talks and when moving across common areas. You may take them off during the coffee or lunch breaks, and when going outside the building. Thank you for your collaboration!

Molecules Booth MMCS2022

Dr. Ioana Craciun and Dr. Peter Ribar from our MDPI's Scientific Officers Board will join MMCS and are looking forward to meeting you in person! Visit the Molecules sponsors booth at the conference and take the chance to ask them anything!

Instructions for Authors

Instructions for authors

The 3rd MMCS: Shaping Medicinal Chemistry for the New Decade will accept abstracts only. The accepted abstracts will be available online on Sciforum.net both during and after the conference.
Please note that abstract submission and conference registration are two separate processes. Please use the same email address during registration and when submitting your work.

To register for the conference, please follow this link.

To present your research at the event

Create an account on Sciforum if you do not have one, then click on ‘New Submission’ on the upper-right corner of the window, or by clicking on ‘Submit Abstract’ at the top of this webpage. Indicate what thematic area is best suited for your research.

  • Submit an abstract in English (minimum 150 words and maximum 300 words). The deadline to submit your abstract is 08 April 2022.
  • Upon submission, you can select if you wish to also be considered for oral presentation. Following assessment by the Chairs, you will be notified by 12 May 2022 in a separate email whether your contribution has been accepted for poster or oral presentation.
  • Please note that, in order to finalize the scientific program in due time, at least one registration by any of the authors, denoted as Covering Author, is required to cover the presentation and publication of any accepted abstract. Covering Author registration deadline is 27 June 2022. Your abstract will be withdrawn if your registration is not complete by this date.

Oral Presentations

Short talks will be 15 min long including questions (12+3 Q&A). The typical presentation should be up to 10–12-minute talk.
All presentations must be uploaded in advance. Please bring your presentation to the registration desk at least 30 min before the start of your session, or at the end of the previous day for the early morning sessions. A technician will be available to assist you.

Poster Information

A number of posters will be selected by the Scientific Committee for the Best Poster Award and they will be identified with a sign on their board. In addition, these posters will be presented with a 3-min Flash Presentation during a special session on the first day of the conference.

Update: Maximum poster size limited to 90 x 150 cm, vertical orientation. Please print your poster prior to the conference.

Publication Opportunities

Event Awards

In order to recognize the works presented during the conference in the format of posters and presentations, two awards will be offered to our conference participants, which will be announced during the Award Ceremony on the last day of the conference.

The Awards
Best Oral Presentation (500€)

Number of Awards Available: 1

Selected by the Scientific Committee after evaluation of all selected talks presented during the conference.
Best Poster (300€)

Number of Awards Available: 1

Selected by the Scientific Committee after an evaluation of the posters received.

Sponsors and Partners

Organizers


Sponsors


Media Partners

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