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The preliminary program of 3rd MMCS: Shaping Medicinal Chemistry for the New Decade is now available.
Wednesday 27 July 2022 |
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08:15 – 08:45 |
Registration Desk Open (Check-in) |
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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 1Molecules against drug resistant microorganisms and SARS-CoV-2
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09:00 – 09:30 |
Keynote talk: |
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09:30 – 10:00 |
Keynote talk: |
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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" |
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10:15 – 10:30 |
Angelo Oneto "Potent, non-peptidic irreversible inhibitors of SARS-CoV-2 main protease" |
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10:30 – 10:45 |
Elisabetta di Bello "Effects of Structurally Different HDAC Inhibitors against Trypanosoma Cruzi, Leishmania and Schistosoma mansoni" |
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10:45 – 11:00 |
Eleonora Proia "Ligand-Based and Structure-Based Predictive Models for SARS-CoV-2 Main Protease Ligands" |
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11:00 – 11:30 |
Coffee Break |
Session 3Machine Learning in Drug Design
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11:30 – 12:00 |
Keynote talk: |
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12:00 – 12:15 |
Maxime Langevin "What kind of applicability domain for molecular generative artificial intelligence?" |
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12:15 – 12:30 |
Barak Akabayov "Expanding the chemical space of a hit molecule obtained by NMR fragment screening using machine-learning" |
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12:30 – 12:45 |
Franco Lombardo "Human Dose Prediction in Drug Discovery: (when) is it possible?" |
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12:45 – 13:00 |
Vesna Rastija "Antitumor activity of rhodanine derivatives: Quantitative structure-activity relationship and molecular docking study" |
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13:00 – 15:00 |
Lunch |
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14:15 – 15:00 |
Workshop 1 |
Session 4Natural Compounds in Drug Discovery (Part 1)
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15:00 – 15:30 |
Keynote talk: |
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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" |
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15:45 – 16:00 |
Mariana Spetea "The plant-derived alkaloid, sewarine, as a novel kappa-opioid receptor ligand: An experimental assessment and molecular docking" |
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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" |
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16:15 – 16:30 |
Filippo Umberto Sapienza "New potential applications of essential oils; an insight on Py-OE (3dQsar)" |
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16:30 – 17:00 |
Coffee Break |
Session 2Targeting Proteins for Degradation: PROTACS, PHOTACS, LYTACs, and molecular glues
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17:00 – 17:30 |
Keynote talk: |
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17:30 – 18:00 |
Keynote talk: |
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18:00 - 18:15 |
Maurizio Pellecchia "NMR- and structure-guided design of Lysine covalent ligands for PPI antagonists and degraders" |
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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 |
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Session 4Part II
Chaired by Prof. Mariana Spetea |
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09:00 – 09:30 |
Keynote talk: |
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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" |
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09:45-10:00 |
Sandra Kovachka"Panicein A Hydroquinone (PAH) and analogs overcome chemotherapy resistance in cancer cells" |
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10:00 – 10:15 |
Abdellah Ezzanad "Effect of neurogenesis promoters, phorbol esters and derivatives of 12-deoxyphorbol esters, on the inhibition of cytochrome P450" |
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10:15 – 11:00 |
Coffee break |
Session 6Medicinal Chemistry Tales – Part I
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11:00 – 11:30 |
Keynote talk: |
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11:30 – 11:45 |
Flavio Emery "Synthesis and structural activity relationships of novel isoindolone series against Trypanosoma brucei rhodesiense" |
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11:45 – 12:00 |
Elizabeth Lopes "Identification of a Novel Scaffold for Dual MDM2/X Inhibition" |
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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" |
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12:15 – 12:30 |
Rosana Ribić "Design, synthesis and evaluation of immunostimulating activities of mannosylated desmuramyl peptides containing lipophilic substituents" |
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12:30 – 12:45 |
Eleonora Diamanti "Targeting the Energy-Coupling Factor Transporters: a novel antibacterial target" |
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12:45 – 14:45 |
Lunch break |
Session 6 - Part II
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14:45 - 15:15 |
Keynote talk: |
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15:15 – 15:30 |
Chiara Borsari “Volume Scanning, a Rational Approach to Covalent PI3Ka Inhibitors” |
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15:30 – 15:45 |
Ouldouz Ghashghaei “Facilitated Access to Novel Aryl Hydrocarbon Receptor Ligands through Extended Multicomponent Reactions” |
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15:45 – 16:00 |
Johannes Reynisson “The cytotoxic potential of cationic triangulenes against tumour cells” |
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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” |
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16:15 – 16:30 |
Ariadna Gil-Martinez “Targeting multimeric G-quadruplex structures using reinforced ligands” |
Friday 29 July 2022 |
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Session 6Part III
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09:00 – 09:30 |
Keynote talk: |
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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" |
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09:45-10:00 |
Jorge González García "Delivery of a potent G-quadruplex DNA binder to cancer cells by aptamer functionalized liposomes" |
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10:00 – 10:15 |
Sundus Erbas Cakmak "Regulation Of Gene Expression With Smart Activatable Therapeutics" |
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10:15 – 10:30 |
Stefan Laufer "Discovery And Development Of A Mkk-4 Inhibitors To Increase Liver Regeneration" |
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10:30 – 11:15 |
Coffee break |
Session 5Multitarget Drug Discovery – Part I
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11:15 – 11:45 |
Keynote talk: |
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11:45 – 12:00 |
Elisabetta Marini "Multitarget antioxidant NO-donor organic nitrates: a novel approach to overcome nitrates tolerance" |
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12:00 – 12:15 |
Jussara Amato "Anticancer activity of G-quadruplex DNA-targeting monohydrazone based compounds" |
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12:15 – 12:30 |
Laura Fumagalli "Novel series of multitarget ligands for the treatment of Type 2 Diabetes." |
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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" |
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12:45 – 14:30 |
Lunch break |
Session 5 - Part II
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14:30 – 15:00 |
Keynote talk: |
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15:00 – 15:15 |
Chiara Disraeli “Synthesis, biological activity and physicochemical properties evaluation of antiplasmodial pyrimido[1,2-a]benzimidazoles” |
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15:15 – 15:30 |
Raquel Gil-Edo “Multitarget inhibitors as anticancer agents with immunomodulatory and antiangiogenic properties” |
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15:30 – 15:45 |
Maurinne Bonnet “Design, synthesis and biological evaluation of novel RNA binders” |
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15:45 – 16:00 |
Giorgia Canini “In silico characterization of glucosylceramide synthase (GCS) binding site by Induced Fit Docking, Molecular Dynamics and Metadynamics” |
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Awards Ceremony & Closing Remarks |
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