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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
- Go to the Sessions
-
- 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
- Event Details
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: ecms2021@mdpi.com
Conference Chairs
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Neurofarba Department, University of Florence, Italy
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Institute of Bioscience and Bioresources (IBBR), National Research Council, Naples, Italy
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Neurofarba Department, University of Florence, Italy
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Neurofarba Department, University of Florence, Italy
Conference Committee
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Department of Chemistry, and Center for Diagnostics and Therapeutic, Georgia State University, Atlanta, GA, USA
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Chemical Glycobiology Laboratory, CIC bioGUNE, Basque Research and Technology Alliance, BRTA, Derio, Spain
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Department of Experimental and Clinical Medicine, University of Florence, Italy
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LAQV-REQUIMTE, Department of Chemistry and Biochemistry, University of Porto, Portugal
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Microbiology and Immunology Department, Faculty of Biology, University of Bucharest, Romania
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Koch Institute for Integrative Cancer Research and Center for Precision Cancer Medicine, Massachusetts Institute of Technology, Cambridge, MA, USA
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Faculty of Pharmacy, Paris-Saclay University, Chatenay-Malabry, and Hôpital Antoine Beclere (APHP), Clamart, France
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Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy
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Department of Health Sciences, Università degli studi Magna Graecia di Catanzaro, Catanzaro, Italy
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Department of Pharmaceutical Chemistry, School of Pharmacy, Aristotle University of Thessaloniki, Thessaloniki 54124, Greece
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Laboratoire de Chemoinformatique, UMR7140 CNRS/Univ. of Strasbourg, 1, rue Blaise Pascal, 67000 Strasbourg, France
Keynote Speakers
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IBMM, University of Montpellier, CNRS, ENSCM, Montpellier, France
Zinc metalloenzymes as potential targets against the bacterial pathogen Brucella.
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.
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Moulder Center for Drug Discovery Research, Temple University, Philadelphia, USA
Structure, function and inhibition of β-carbonic anhydrases from Mycobacterium tuberculosis
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.
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Department of Chemistry, and Center for Diagnostics and Therapeutic, Georgia State University, Atlanta, GA, USA
Carbon monoxide: a small natural product with a broad range of therapeutic applications
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.
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Multitargeting approaches for anticancer purposes: Telomerase-Carbonic Anhydrase dual hybrid inhibitors
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.
Sessions
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
Instructions for Authors
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.
- Scholars interested in participating in the conference can submit their abstract (about 200–300 words) online on this website before 9 July 2021.
- The Conference Committee will notify the acceptance of the abstract by 14 July 2021.
- 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.
- 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.
- The manuscripts and presentations will be available on the conference website for discussion and rating during the conference dates, from 1–14 September 2021.
- 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. - The open access journal International Journal of Molecular Sciences (IF 5.923) will publish a conference Special Issue “ECMS2021: 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 ecms2021@sciforum.net
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 | Poster PDF | |||||||||||||||||||||||||||||||||||||
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sciforum-044636 | Bridelia speciosa Müll.Arg. Stem bark Extracts as a Potential Biomedicine: From Tropical Western Africa to the Pharmacy Shelf |
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Bridelia species have been used in traditional African medicine for the management of diverse human ailments. In the current work, the detailed phytochemical profiles of the extracts of the stem bark of B. speciosa were evaluated and the antioxidant and enzyme inhibitory properties of the extracts were assessed. The anti-bacterial and anti-mycotic effects of the extracts were evaluated against selected pathogen strains. Additionally, the anti-proliferative effects were studied on the liver cancer HepG2 cell line. Finally, the putative protective effects were assessed on isolated rat liver that was challenged with lipopolysaccharide (LPS). The results revealed the presence of 36 compounds in the ethyl acetate extract, 44 in the methanol extract, and 38 in the water extract. Overall, the methanol extract showed the highest antioxidant activity, particularly in LPS-stimulated rat liver. Additionally, this extract exerted the highest antimycotic effect on C. albicans, whereas the water extract showed a promising anti-proliferative effect on liver cancer HepG2 cells. The methanol extract was also the most active as enzyme inhibitor, against acetylcholinesterase and butyrylcholinesterase. The current study appraises the antioxidant and enzyme inhibition properties of B. speciosa methanol extract and showed that this specie could be a promising source of biologically active phytochemicals, with potential health uses. |
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sciforum-045058 | Essential oils active against Anisakis nematode larvae | , | N/A | N/A |
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Anisakiasis is a human parasitic infection of the gastrointestinal tract that can cause severe abdominal pain, malnutrition, and vomiting. This parasitosis is mainly caused by larvae of the nematode Anisakis simplex, that reach the intestine through the consumption of raw and undercooked seafood, namely fish and cephalopods. Generally, it is undetected, but can sometimes be responsible for severe allergic reactions, namely anaphylaxis, caused by the production of immunoglobulin E in response to chemicals released by the dead larvae in the intestine. To date, no effective drug has been found against this digestive parasitosis and common anthelmintic treatments seem not be active against A. simplex. Essential oils (EOs) present a still fairly unexplored source for natural products with activity towards this parasite. The present work reviews the available literature on EOs tested in vitro against Anisakis nematodes, and compiles the EO composition and activity of the most active. Over one dozen plant species were used as sources for the active EOs, mainly from Asteraceae, Lamiaceae, Apiaceae and Myrtaceae families. The lowest half maximal lethal concentrations (LC50) were reported for Origanum syriacum and O. compactum EOs, both rich in the monoterpenoid carvacrol (83% and 50%, respectively. The EOs extracted from Tagetes minuta and Nepeta cataria were reported to be the fastest acting, with half maximal lethal times (LT50) under 4 h, and were rich in the oxygenated monoterpene geraniol (55%) and the monoterpenic hydrocarbons β-ocimene (36%) and limonene (27%), respectively. Given their complex chemical composition, additive, synergistic and antagonistic interactions between EO compounds can be responsible for EO activity against this parasite. A deeper analysis of the chemical structures active against Anisakis, and the nature of their interactions can be possible with further studies on this parasitosis. |
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sciforum-047258 | Antimicrobial evaluation of the synergisms of Tiger 17 and pexiganan peptides while loaded onto PVA-based electrospun mats for potential wound care applications |
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Shafagh D. Tohidi ,
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N/A |
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The incidence of chronic wounds (CW) is growing at an accelerated rate around the world, becoming a huge burden on healthcare and social systems. CW are characterized for failing to progress through the orderly phases of the healing process, establishing in a self-perpetuating inflammatory stage getting predisposed to infections, resulting in long-term morbidity and mortality. To address this problem, wound dressings with a new intricated nano-architecture and functionalized with active biomolecules are being developed to treat CW. The introduction of peptides with renown antimicrobial capacities, as pexiganan (or MSI-78), which display a broad spectrum of antibacterial activity and capacity to reduce bacterial resistance, has been considered a viable solution. Tiger 17, a not so explored peptide with improved regenerative potential is also being investigated to unveil its antimicrobial potential so far unknown. In this study, combinations of poly(vinyl alcohol) (PVA) and cellulosic compounds, such as cellulose acetate (CA) and cellulose nanocrystalline (CNC), were processed via electrospinning to give rise to porous, highlight intricate and flexible, biocompatible, biodegradable, and mechanically stable mats and, then, modified with combinations of pexiganan and Tiger 17. PVA/CA and PVA/CNC mats were prepared at different ratios and submitted to crosslinking process to avoid their instant solubilization in aqueous media. Antimicrobial efficacy of pexiganan and Tiger 17 was evaluated against Pseudomonas aeruginosa. The biomolecules were initially screened for their antibacterial efficacy by the determination of minimal inhibitory concentrations (MICs). Mats were modified with pexiganan at 2xMIC (60 µg/mL) and with Tiger 17 at twice the concentration required to induce regenerative effects (40 µg/mL). The Mal-PEG2-OH spacer was used as a binding agent. Data revealed the ability of the peptide-modified surfaces to fight P. aeruginosa infection above the unaltered mats, demonstrating the potential of this strategy for CW care.
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sciforum-047406 | NP Navigator: a New Look at the Natural Products Chemical Space | , , , , , |
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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. [1] Y. Zabolotna, P. Ertl, D. Horvath, F. Bonachera, G. Marcou, A. Varnek, NP Navigator: a New Look at the Natural Product Chemical Space, 2021. |
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sciforum-047412 | Biodegradable wet-spun fibers loaded with antimicrobial peptides as a tool against Staphylococcus aureus induced infections | , , , , , | N/A |
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According to The Organization for Economic Cooperation and Development (OECD), 2.4 million people in Europe, North America and Australia may die in the next 30 years from infections caused by resistant microorganisms. S. aureus – a opportunistic pathogen resistant to multiple antibiotics – induced infections are among the most prevalent bacterial infections, being on the front of the line of the World Health Organization (WHO) concerns. In this study, we report the production of biodegradable microfibers composed of sodium alginate (SA) and gelatin (GN), via wet-spinning technique, and their subsequent functionalization via adsorption with Nisin Z. Nisin Z is an antimicrobial peptide which possess great antibacterial activity (mainly against Gram-positive bacteria) and low toxicity in humans, thus being a great candidate for the production of scaffolds with S. aureus eradication ability for infected wounds. SA/GN microfibers were successfully extruded at a 70/30% v/v polymer ratio, within a calcium chloride (CaCl2) 2wt% coagulation bath. SA-free fibers were obtained through chemical modification (PBS concentrated solutions and subsequently, SAGN and SA-free fibers were crosslinked with glutaraldehyde (labeled as SAGNCL and GNCL, respectively). Finally, Nisin Z was functionalized onto the fibers at an average concentration of 178µg/mL. Fibers were characterized via Fourier transform infrared spectroscopy, thermal analysis and brightfield microscopy. Nisin Z degradation/release profiles (SBF, 28 days) were assessed. Antibacterial activity against S. aureus was detected via time-kill kinetics assessments. SAGNCL and GNCL loaded microfibers were capable of inhibit the grow of S. aureus up to 99% after 48 h of culture. The SA and SAGN loaded microfibers were not as effective, losing their action after 6 h. Bacteria elimination was consistent with the release kinetics of Nisin Z from the fibers. Overall, data revealed the potential of Nisin Z in fighting S. aureus-induced infections, while loaded onto biodegradable crosslinked polymeric scaffolds. |
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.
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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
S1. Emerging and Re-Emerging Infectious Diseases in Human and Veterinary Medicine
Session Topics: biological, pathological and clinical aspects.
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S2. Pathogens for Humans and Multidrug Resistance: the Great Challenge to Win
Session Topics: pharmacological targets; virtual screening; drug design.
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S3. Natural Products and Synthetic Derivatives in Anti-Infective Drug Design
Session Topics: natural products as leads; new technologies using NP; deconvolution; HTS screenings of mixtures.
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S4. Nanoparticles, New Materials and Sustainable Chemistry in Drugs
Session Topics: advances in drug delivery, nanoparticles and other nanomaterials in biological/pharmaceutical technologies.
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