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1st International Electronic Conference on Molecular Sciences: Druggable Targets of Emerging Infectious Diseases

1–14 Sep 2021

Druggable Targets, Emerging Infectious Diseases, Pathogens, Multidrug Resistance, Drug Design
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ECMS Live Sessions - Recordings

1st September 2021

Session 1

2nd September 2021

Session 2

Welcome from the Chairs

Dear Colleagues,

We are pleased to announce the 1st International Electronic Conference on Molecular Sciences: Druggable Targets of Emerging Infectious Diseases (ECMS 2021), which will take place virtually on 1–14 September 2021.

The new and re-emerging infectious diseases caused by viruses and resistant bacteria represent a growing global health risk across public health concerns. In addition, there are ample reasons to believe that emerging infections will occur with increasing frequency and importance, with expansions in global population, travel, climate change, and geopolitical threats. The multiple challenges faced in the endemics, epidemics, and pandemics of infectious diseases call for a worldwide, systematic approach to quickening the efforts to discover pharmacological agents against these sufferings. The characterization of pathogen biology, pathogenesis, and host response genomic pathways across multiple infectious agents offers the possibility to find new targets of interventions (e.g., crucial enzymes), which could serve as broad-spectrum drug targets. They can be modulated by novel or repurposed therapeutic modalities and will similarly impact numerous pathogens. Of course, the decline in the number of new drugs being approved, combined with an economically unsustainable rise in costs, representing the current productivity paradox in the pharmaceutical industry, should be solved.

The ECMS 2021 will focus on four specific sessions:

  • Session 1: Emerging and Re-Emerging Infectious Diseases in Human and Veterinary Medicine
    (biological, pathological and clinical aspects)
  • Session 2: Pathogens for Humans and Multidrug Resistance: the Great Challenge to Win
    (pharmacological targets; virtual screening; drug design)
  • Session 3: Natural Products and Synthetic Derivatives in Anti-Infective Drug Design
    (natural products as leads; new technologies using NP; deconvolution; HTS screenings of mixtures, etc)
  • Session 4: Nanoparticles, New Materials and Sustainable Chemistry in Drugs
    (advances in drug delivery, nanoparticles and other nanomaterials in biological/pharmaceutical technologies)

A number of free live-streaming sessions will be held during the conference. These live sessions will also contain a Q&A section to answer questions from a live online audience.

Accepted conference papers will be published in the proceedings of this e-conference. All conference participants will be encouraged to contribute with an extended full manuscript to the International Journal of Molecular Sciences Special Issue "ECMS2021: Druggable Targets of Emerging Infectious Diseases", with a 20% APC discount.

We hope the community will share this enthusiasm and help in making this conference a success.

Kind regards,
Prof. Dr. Claudiu T. Supuran
Dr. Clemente Capasso
Prof. Dr. Paola Gratteri
Prof. Dr. Silvia Selleri

Sponsored by:

Conference Secretariat

Mr. Neil Ding
Mrs. Yomi Sun
Email: [email protected]

Conference Chairs

Prof. Dr. Claudiu T. Supuran

Neurofarba Department, University of Florence, Italy

Dr. Clemente Capasso

Institute of Bioscience and Bioresources (IBBR), National Research Council, Naples, Italy

Prof. Dr. Paola Gratteri

Neurofarba Department, University of Florence, Italy

Prof. Dr. Silvia Selleri

Neurofarba Department, University of Florence, Italy

Conference Committee

Prof. Dr. Binghe Wang

Department of Chemistry, and Center for Diagnostics and Therapeutic, Georgia State University, Atlanta, GA, USA

Prof. Dr. Jesús Jiménez-Barbero

Chemical Glycobiology Laboratory, CIC bioGUNE, Basque Research and Technology Alliance, BRTA, Derio, Spain

Prof. Dr. Amedeo Amedei

Department of Experimental and Clinical Medicine, University of Florence, Italy

Prof. Dr. Paula Gomes

LAQV-REQUIMTE, Department of Chemistry and Biochemistry, University of Porto, Portugal

Prof. Dr. Alina Maria Holban

Microbiology and Immunology Department, Faculty of Biology, University of Bucharest, Romania

Prof. Dr. Daniel C. Lim

Koch Institute for Integrative Cancer Research and Center for Precision Cancer Medicine, Massachusetts Institute of Technology, Cambridge, MA, USA

Prof. Dr. Imad Kansau

Faculty of Pharmacy, Paris-Saclay University, Chatenay-Malabry, and Hôpital Antoine Beclere (APHP), Clamart, France

Dr. Giulio Poli

Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy

Prof. Dr. Stefano Alcaro

Department of Health Sciences, Università degli studi Magna Graecia di Catanzaro, Catanzaro, Italy

Prof. Dr. Dimitra Hadjipavlou-Litina

Department of Pharmaceutical Chemistry, School of Pharmacy, Aristotle University of Thessaloniki, Thessaloniki 54124, Greece

Dr. Dragos Horvath

Laboratoire de Chemoinformatique, UMR7140 CNRS/Univ. of Strasbourg, 1, rue Blaise Pascal, 67000 Strasbourg, France

Keynote Speakers

Prof. Dr. Jean-Yves Winum

IBMM, University of Montpellier, CNRS, ENSCM, Montpellier, France

DETAILS
Talk
Zinc metalloenzymes as potential targets against the bacterial pathogen Brucella.
Bio
Prof. Dr. Jean-Yves Winum received his PhD in chemistry from the University of Montpellier 2 (France) in 1998. He then worked as a postdoctoral fellow in the Department of Chemistry of Georgetown University (Washington, DC) and in the Department of Organic Chemistry of the University of Geneva (Switzerland). In 1999, he joined the Department of Chemistry of the University of Montpellier (France), where he is now Full Professor. His research interests are focused on organic/medicinal chemistry of metallo-enzyme inhibitors. The results of his studies have been published in more than 170 articles (h-index 42). He is an associate editor of Journal of Enzyme Inhibition and Medicinal Chemistry and a member of the editorial board of Expert Opinion on Therapeutic Patents.

Prof. Dr. Marc A. Ilies

Moulder Center for Drug Discovery Research, Temple University, Philadelphia, USA

DETAILS
Talk
Structure, function and inhibition of β-carbonic anhydrases from Mycobacterium tuberculosis
Bio
Dr. Marc A. Ilies is a Professor in the Department of Pharmaceutical Sciences of Temple University School of Pharmacy in Philadelphia, USA and a member of the Moulder Center of Drug Discovery Research of the same institution. His research interests lie in the broadly defined area of bio-organic & medicinal chemistry/chemical biology at membrane interfaces, where he combines heterocyclic chemistry and drug design, materials sciences and pharmaceutical sciences to generate novel therapeutic entities with a high therapeutic index. Ilies research group is active towards synthesis, self-assembling, physicochemical and biological properties of assemblies of amphiphilic molecules of different molecular weights and packing parameters (surfactants, gemini surfactants, lipophilic oligomeric surfactants, lipids, dendrons, polymers) and in their interfacial engineering for controlling the above-mentioned properties, drug and gene loading and delivery, enzymatic degradation and toxicity. Professor Ilies teaches graduate-level courses in Biochemistry, Medicinal Chemistry and Advanced Drug and Gene Delivery Systems, authored more than 80 publications and is a member of the editorial board of four peer-reviewed journals on these topics. He is an active member of ACS, AAPS, AACP, ASGCT and Rho Chi Honor Society. Dr. Ilies is also a Collaborating Member of the Temple Fox Chase Cancer Center, Molecular Therapeutics Program.

Prof. Dr. Binghe Wang

Department of Chemistry, and Center for Diagnostics and Therapeutic, Georgia State University, Atlanta, GA, USA

DETAILS
Talk
Carbon monoxide: a small natural product with a broad range of therapeutic applications
Bio
Dr. Binghe Wang is Regents’ Professor of Chemistry and Georgia Research Alliance Eminent Scholar in Drug Discovery at Georgia State University. Over the years, he has also served as Chemistry Department chair, Associate Dean and Interim Dean of the college of Arts and Sciences. Currently, he serves as the Director of the Center for Diagnostics and Therapeutics. He received his BS degree in Medicinal Chemistry from Beijing Medical College (Now Peking University Health Sciences Center) and Ph.D. degree in Medicinal Chemistry from the University of Kansas. He has published over 320 scientific papers, six books, and numerous patents. He served as the Chief Editor of Medicinal Research Reviews for about 20 years (2000-2019) and brought the journal’s Impact Factor from 2.5 to about 10. He is also the founding editor of the “Wiley Series in Drug Discovery and Development,” which has published over 25 volumes. Dr. Wang has also organized over 30 international conferences either as the lead organizer or an organizing committee member, and has served on numerous review panels and editorial boards.

Prof. Dr. Fabrizio Carta

Neurofarba Department, University of Florence, Italy

DETAILS
Talk
Multitargeting approaches for anticancer purposes: Telomerase-Carbonic Anhydrase dual hybrid inhibitors
Bio
Fabrizio Carta obtained his Master’s Degree from the University of Sassari (Italy) and his PhD in Chemistry from the University of Bristol (UK) with Prof. C. Willis and Prof. R. W. Alder. He then carried out postdoctoral research at the Massachusetts Institute of Technology (USA) with Prof. M. Movassaghi and at the University of Florence (Italy) with Prof. C. T. Supuran. He is currently a Tenure Track Assistant Professor in Medicinal Chemistry at the University of Florence (Italy). His main interests include metallo/organic and inorganic chemistry with a special emphasis on mechanistic pathways, medicinal chemistry, biochemistry, and X-ray crystallography.

Instructions for Authors

Generic information

Registration for this conference is FREE and the works selected for their presentation on the conference will be published as conference proceedings at no cost.

Submissions should be made by authors online by registering with www.sciforum.net and using the "New Submission" function once logged into the system.

  1. Scholars interested in participating in the conference can submit their abstract (about 200–300 words) online on this website before 9 July 2021.
  2. The Conference Committee will notify the acceptance of the abstract by 14 July 2021.
  3. In case of acceptance, authors will be asked to submit their manuscript (short proceedings paper, 3-6 pages) or a poster or short video presentation (3-5 minutes) before 31 July 2021. Manuscript/Poster/Video is optional but one of them is necessary to upload as supporting material of the accepted abstract.
  4. Submitted Papers/Posters/Videos will be evaluated by the Conference Committee. Authors will receive a notification about the acceptance of their papers by 4 August 2021.
  5. The manuscripts and presentations will be available on the conference website for discussion and rating during the conference dates, from 1–14 September 2021.
  6. The accepted proceedings papers will probably be published as one dedicated volume in MDPI Medical Sciences Forum journal (ISSN 2673-9992). Publication of proceedings paper is free of charge.
    Note: Before publication, MDPI Medical Sciences Forum journal will review accepted papers using the powerful text comparison tool: iThenticate. This procedure aims to prevent scholarly and professional plagiarism.
    Submissions with a high repetition rate and lack of novelty will not be published in the conference proceedings.
  7. The open access journal International Journal of Molecular Sciences (IF 5.923) will publish a conference Special IssueECMS2021: Druggable Targets of Emerging Infectious Diseases”. Conference participants are encouraged to submit a full paper to the dedicated Special Issue and will receive a 20% discount on the Article Processing Charges (APC). Please note that this discount cannot be combined with other available institutional or editorial discounts.

Proceedings Paper

Proceedings papers must be prepared in MS Word using the Proceedings template indicated below, and should be converted to PDF format before submission.

Download the template files for your ECMS 2021 Proceedings Paper here:

ECMS2021_Word_Template
ECMS2021_LaTeX_Template

The manuscript should count at least 3 pages (incl. figures, tables and references) and should not exceed 6 pages. Carefully read the rules outlined in the 'Instructions for Authors' on the journal website, and ensure that your manuscript submission adheres to these guidelines.

Manuscripts should have the following structure:

  • Title
  • Full author names
  • Affiliations (including full postal address) and authors' e-mail addresses
  • Abstract
  • Keywords
  • Introduction
  • Methods
  • Results and Discussion
  • Conclusions
  • (Acknowledgements)
  • References

For further inquiries, please contact us at [email protected]

Presentation of Posters
Posters will be available on this website during and after the event. As with papers presented at conferences, participants will be able to ask questions and make comments about the posters. Posters will be available online on this website during and after the virtual conference.

Posters should include the following:

    • Title (with authors and affiliations);
    • Introduction/objectives/aims;
    • Methods;
    • Results;
    • Conclusion;
    • References;
    • Acknowledgments;
    • Contact information.

    There are no uniform format requirements for posters, which can be prepared in vertical or horizontal orientation.

    Video Presentations
    Authors are encouraged to submit video presentations as supporting material. This is an unique way of presenting your paper and discussing it with peers from all over the world. The video should be no longer than 3-5 minutes and prepared with one of the following formats: .mp4 / .webm / .ogg (max size: 250Mb). It should be submitted directly to the conference platform along with the full manuscript before 14 July 2021.

    Potential Conflicts of Interest
    It is the authors' responsibility to identify and declare any personal circumstances or interests that may be perceived as inappropriately influencing the representation or interpretation of clinical research. If there is no conflict, please state here "The authors declare no conflict of interest." This should be conveyed in a separate "Conflict of Interest" statement preceding the "Acknowledgments" and "References" sections at the end of the manuscript. Financial support for the study must be fully disclosed under the "Acknowledgments" section.

    Copyright

    MDPI, the publisher of the Sciforum.net platform, is an open access publisher. We believe that authors should retain the copyright to their scholarly works. Hence, by submitting a communication paper to this conference, you retain the copyright of your paper, but you grant MDPI the non-exclusive right to publish this paper online on the Sciforum.net platform. This means that you can easily submit your paper to any scientific journal at a later stage and transfer the copyright to its publisher (if required by that publisher).

    List of accepted submissions (21)

    Id Title Authors Presentation Video Presentation Pdf
    sciforum-047406 NP Navigator: a New Look at the Natural Products Chemical Space , , , , , Video Thumbnail N/A Show Abstract
    sciforum-048233 Pharmacological properties of linearolactone against the amoebiasis caused by Entamoeba histolytica: an in-silico study. , , , , , , Video Thumbnail Poster PDF Show Abstract
    sciforum-048211 Bactericidal action of plant-derived lipophilic drugs enclosed by marine-derived polymeric films , , , , , , Video Thumbnail Poster PDF Show Abstract
    sciforum-049614 In silico screening for novel anti-COVID phytochemicals from the rhizome of Curcuma longa , , , , , , , N/A N/A Show Abstract
    sciforum-047729 F- and OH-containing isopulegol-derived octahydro-2H-chromenes as agents against influenza A virus , , , , N/A Poster PDF Show Abstract

    ECMS 2021 Live Sessions

    1st September 2021

    Session 1

    Date: 1st September 2021

    Time: 3:30-4:00 pm (CEST)

    Speaker

    Presentation Topic

    Time (CEST)

    Prof. Dr. Jean-Yves Winum

    (IBMM, France)

    Zinc metalloenzymes as potential targets against the bacterial pathogen Brucella.

    3:30-4:00 pm

    1st September 2021

    Session 2

    Date: 1st September 2021

    Time: 4:30-5:00 pm (CEST)

    Speaker

    Presentation Topic

    Time (CEST)

    Prof. Dr. Marc A. Ilies

    (Temple University School of Pharmacy, USA)

    Structure, function and inhibition of β-carbonic anhydrases from Mycobacterium tuberculosis

    4:30-5:00 pm

    2nd September 2021

    Session 3

    Date: 2nd September 2021

    Time: 3:30-4:00 pm (CEST)

    Speaker

    Presentation Topic

    Time (CEST)

    Prof. Dr. Binghe Wang

    (Georgia State University, USA)

    Carbon monoxide: a small natural product with a broad range of therapeutic applications

    3:30-4:00 pm

    2nd September 2021

    Session 4

    Date: 2nd September 2021

    Time: 4:30-5:00 pm (CEST)


    Speaker Presentation Topic Time (CEST)

    Prof. Dr. Fabrizio Carta

    (University of Florence, Italy)

    Multitargeting approaches for anticancer purposes: Telomerase-Carbonic Anhydrase dual hybrid inhibitors 4:30-5:00 pm

    Although free, registration to the event is mandatory. When registering for the virtual conference, please register with your institutional/business email address. 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/business email addresses. Thank you for your understanding.

    To register for Day 1, Click here.

    To register for Day 2, Click here.

    Conference Awards

    On behalf of the chair of the 1st International Electronic Conference on Molecular Sciences: Druggable Targets of Emerging Infectious Diseases, we are pleased to announce the winners of the Best Paper Award and the Best Poster Award:

    Best Paper Award

    NP Navigator: a New Look at the Natural Products Chemical Space

    Natural products (NPs), being evolutionary selected over millions of years to bind to biological macromolecules, remain an important source of inspiration for medicinal chemists even after the advent of efficient drug discovery technologies such as combinatorial chemistry and high-throughput screening. Thus, there is a strong demand for efficient and user-friendly computational tools that allow to analyze large libraries of NPs. In this context, we present NP Navigator – a free, intuitive online tool for visualization and navigation through the chemical space of NPs and NP-like molecules[1] (https://infochm.chimie.unistra.fr/npnav/chematlas_userspace ). It is based on the hierarchical ensemble of more than 200 Generative Topographic Maps(GTM)[2], featuring NPs from the COlleCtion of Open NatUral producTs (COCONUT), bioactive compounds from ChEMBL and commercially available molecules from ZINC. NP Navigator allows to efficiently analyze different aspects of NPs - chemotype distribution, physicochemical properties, reported and/or predicted biological activity and commercial availability of NPs. Users are welcome not only to browse through hundreds of thousands of compounds from ZINC, ChEMBL and COCONUT but also project a several external molecules that play the role of “chemical trackers” allowing to trace particular chemotypes in the NP chemical space and detect analogs of the compound of interest.

    Best Poster Award

    Pharmacological properties of linearolactone against the amoebiasis caused by Entamoeba histolytica: an in-silico study.

    https://doi.org/10.3390/ECMS2021-10843 (registering DOI)

    Linearolactone (LL) isolated from Salvia polystachya presents antiparasitic activity against E. histolytica and G. lamblia through ROS production, an apoptosis-like process, and alteration of the actin cytoskeleton. However, the possible toxicological effects or molecular mechanisms of LL are still not understood. The aim of this study was to determine the pharmacological and toxicological properties of LL by bioinformatic analyzes. The pharmacological activities, toxicological risks, and molecular targets of LL were determinate by free software such as Molsoft©, Molinspiration©, ToxiM©, SuperCYPsPred©, and SEA©. Molecular docking with key proteins for the pathogenic activity of Entamoeba histolytica trophozoites, such as myosin-II and calreticulin, was performed with AutoDock-Vina and UCSF-Chimera. Results revealed that LL present drug-likeness of -0.55 and ToxiM of 0.958 due to medium toxicity associated with interactions in nuclear receptors (0.66), GPCR ligands (0.65), and enzymatic inhibitions (0.47) related to the cytochrome-P450 system (CYP3A4, low). Results indicate that LL is a hydrophobic molecule (LogP: 1.59) with intermediate intestinal absorption (TPSA: 65.75, CACO-2 permeability) and medium blood-brain barrier penetration (3.86). SEA analysis demonstrated that the potential target pharmacophores are OPRK1 (P-Value: 6.49 x10-37, Max TC: 0.49) and Nlrp3 (P-Value: 3.90 x10-19, Max TC: 0.36) in humans. Molecular docking of LL with E. histolytica proteins showed high affinity to ATP-binding catalytic site in heavy-chain (GLU-187.A, THR-186.A, ASN-234.B) of myosin-II (-8.30 Kcal/mol), as well as in the chain-A and C (LYS-199.A, LYS-152.C) of calreticulin (-8.77 Kcal/mol). As conclusions, LL is a compound with possible moderate toxicity, sedative effects on CNS, and anti-inflammatory properties. In addition, LL probably inhibits amoebic liver abscess formation through interactions with myosin-II and calreticulin from E. histolytica, but in-depth studies are necessary to confirm these claims.

    _______________________________________________________________________________________________________________

    To acknowledge the support of the conference’s esteemed authors and recognize their outstanding scientific accomplishments, IJMS would like to announce that the conference will provide a Best Paper Award and a Best Poster Award.

    Best Paper Award

    As sponsor, IJMS would like to present an award to the best paper as selected by the entire conference committee. The prize for the award is 500 Swiss Francs. The awardee will be selected among all conference papers submitted to the 1st International Electronic Conference on Molecular Sciences: Druggable Targets of Emerging Infectious Diseases.

    Criteria for the Evaluation:

    • The candidate must have submitted a conference paper to the ECMS 2021 conference;
    • Originality/novelty of the paper;
    • Significance of content;
    • Scientific soundness;
    • Interest to the readers;
    • English language and style;
    • Only one winner will be selected.

    Best Poster Award

    As a sponsor, IJMS would like to present an award for the best poster at the ECMS 2021 conference. Candidates will be evaluated according to the criteria indicated below. There will be one award winner who will receive 500 Swiss Francs.

    Criteria for the Evaluation:

    • Candidates need to submit a poster of their work along with the conference paper;
    • The presentation clearly summarizes the content of the work and captures interest;
    • Clarity of the poster and quality of appearance;
    • Only one winner will be selected.

    Evaluation Process for Both Conference Awards:

    • Evaluation Committee members will assess each applicant in terms of the criteria outlined above;
    • The total score for each presentation will be ranked from highest to lowest;
    • If two or more authors receive the same score, further evaluation will be carried out;
    • All decisions made by the Evaluation Committee are final.

    We look forward to receiving your contributions.

    IJMS Editorial Office

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