1st International Electronic Conference on Molecular Sciences: Druggable Targets of Emerging Infectious Diseases
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: ecms2021@mdpi.com
Meet the Event Chairs
Important Dates
- Abstract submission deadlineJul 09, 2021
- Abstract acceptance notificationJul 14, 2021
- Full file submission deadlineJul 31, 2021
Meet Our Speakers
Prof. Dr. Jean-Yves Winum
IBMM, University of Montpellier, CNRS, ENSCM, Montpellier, France;
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;
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;
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;
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.
- S1. Emerging and Re-Emerging Infectious Diseases in Human and Veterinary Medicine
- S2. Pathogens for Humans and Multidrug Resistance: the Great Challenge to Win
- S3. Natural Products and Synthetic Derivatives in Anti-Infective Drug Design
- S4. Nanoparticles, New Materials and Sustainable Chemistry in Drugs
Sponsors and Partners
Organizer
Media partner
1st September 2021
Session 1
2nd September 2021
Session 2
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.
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.
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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