
8th International Electronic Conference on Medicinal Chemistry
Part of the International Electronic Conference on Medicinal Chemistry series
1–30 Nov 2022
Medicinal Chemistry, Pharmaceuticals, Drug
- Go to the Sessions
- Event Details
On behalf of the conference team of the 8th International Electronic Conference on Medicinal Chemistry, we would like to thank you for your participation by sending your contributions, being posters, slideshows or flash communications. We hope you've enjoyed it!
List of accepted submissions (254)
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sciforum-065265 | Effects of paroxetine chronic exposure to fish and its role in the response to other environmental contaminants |
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Peter Kille ,
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Selective serotonin reuptake inhibitor (SSRI) antidepressants consumption has increased significantly worldwide leading to its environmental dissemination. Their frequent and increasing detection in different environmental matrices is thus an emerging environmental concern as these drugs are biologically active substances that, although designed to modulate human behaviour, have the ability to alter fish behaviour, physiology, and gene expression, even at low concentrations. The available studies with paroxetine are scarce and there is little information on how chronic exposure to SSRIs may influence the response to other environmental contaminants like nanoplastics (NPLs), which is an environmentally relevant condition as SSRIs do not exist alone in the environment. Accordingly, in this study, the effects of zebrafish 21 days exposure to 0, 40, and 400 µg/L of the antidepressant paroxetine (PAR) was assessed by studying fish behaviour. Moreover, this study also assessed how chronic exposure to PAR would affect the response to acute exposure to 1 and 10 µg/L of 50 nm polymethylmethacrylate NPLs (PMMA-NPLs). Overall, chronic exposure to PAR decreased fish basal locomotor activity during both light and dark periods and interfered with stress response. When considering fish that were pre-exposed to PAR and then subjected to PMMA acute exposure, a significant interaction between PAR and PMMA-NPLs was found when considering fish swimming behaviour under light conditions. These results highlight the ability of SSRIs to modulate effects of other contaminants and the need to consider organisms’ previous contamination history. |
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sciforum-066542 | In silico drug discovery of new anti-breast cancer inhibitors based on 3D-QSAR, molecular docking and ADMET investigation |
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Abdellah EL AISSOUQ ,
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Fouad KHALIL
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Breast cancer is a common kind of cancer affecting women with a fatal outcome. Due to extensive treatment cycles, breast cancer resistance has now become a worldwide issue. Therefore, the only realistic treatment is the rapid development anti-breast cancer medications. To improve and propose new anti-breast cancer drugs, three-dimensional quantitative structure-activity relationships (3D-QSAR) and molecular docking studies on thioquinazolinone derivatives with aromatase enzyme (PDB: 3S7S) were attempted. Comparative Molecular Similarity Indices Analysis (CoMSIA) was utilized to develop the 3D-QSAR model in this study. The best CoMSIA model (with considerable values of Q2, R2 and R2pred) was also utilized in an effort to get the high predictability. External validation that uses a test set has been utilized to validate the predictive ability of the fitted model. According to the findings, the Electrostatic, Hydrophobic, Hydrogen Bond Donor and Acceptor fields had a serious influence on anti-breast cancer activities. Thus, we designed a variety of novel effective aromatase inhibitors based on prior findings and predicted their inhibitory activities using the best model. Moreover, ADMET investigations were employed to analyze the pharmacokinetic properties of drug-candidates. |
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sciforum-066169 | Design, synthesis and evaluation of potential inhibitors of main protease (Mpro) of SARS-CoV-2. | , , , , , , , , , | N/A |
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The World Health Organization (WHO), on March 12, 2020, declared a pandemic state of the global epidemic caused by a new coronavirus, SARS-CoV-2. Identifying the Main protease (Mpro) of SARS-CoV-2 as a drug target led to a speed-up drug design and discovery process. However, an effective algorithm is needed to indicate the activity against (Mpro) during virtual screening. In our studies, we proposed a virtual screening protocol combining molecular modeling and machine learning techniques that will allow us to discover novel inhibitors of SARS-CoV-2 Mpro. Based on results from virtual screening, potential Mpro inhibitors were selected for synthesis and further in vitro evaluation. The effectiveness of small-molecule compounds, derivatives of mono-, di- and tri-heterocyclic azole systems with various substituents of an amine, amide, or ester nature were evaluated in the test for antiviral activity. Compounds were first tested on Vero E6 cells to select non-toxic doses on SARS-CoV-2 infected cells. Next, we studied the anti-SARS-CoV-2 activity of selected compounds on infected Vero E6 cells. The most active compound showed 52.6% inhibition of SARS-CoV-2 replication at the dose of 20 µM. In summary, the application of the proposed virtual screening protocol allowed the selection of new compounds to be used as a starting point for developing SARS-Cov-2 Mpro inhibitors. The project is co-financed by the Polish National Agency for Academic Exchange (PPN/BIT/2021/1/00056/U/00001), Italian Ministry of Foreign Affairs and International Cooperation Executive Programme of Scientific and Technological Cooperation between the Italian Republic and the Republic of Poland (PO22MO07), JUMC grants N42/DBS/000217, N42/DBS/000303.
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sciforum-066553 | The synthesis and biological activity of amidrazone derivatives obtained in reaction with cis-1,2,3,6-tetrahydrophthalic anhydride |
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Małgorzata Wiese-Szadkowska ,
Jolanta Kutkowska ,
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N/A |
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Amidrazones are known for the broad biological activity of their derivatives (antimicrobial, anti-inflammatory, antiparasitic, antitumor and others). Searching for new drugs twelve new derivatives of N3-substituted amidrazones were obtained in the reaction with cis-1,2,3,6-tetrahydrophthalic anhydride. The structures of obtained linear compounds and 1,2,4-triazole derivatives were confirmed by 1H NMR, 13C NMR and MS. Toxicity and inflammatory activity of obtained compounds (at concentrations of 10, 50 and 100 µg/mL) were studied in human peripheral blood mononuclear cells (PBMC). The influence of new derivatives on cytokine production (TNF-α, IL-6 and IL-10) was examined in PBMC cultures stimulated by LPS. Antiproliferative activity of compounds was studied in PBMC cultures stimulated by phytohaemagglutinin. Minimal inhibitory activity of compounds was studied by broth microdilution method on Gram-positive (S. aureus, M. smegmatis,) and Gram-negative (E. coli, Y. enterocolitica, K. pneumonia) bacterial and fungal C. albicans strain. Obtained 1,2,4-triazole derivatives were no toxic to PBMC at concentration range 10-100 µg/mL. Only one 1,2,4-triazole derivative showed significant antiproliferative activity at the highest dose. Five 1,2,4-triazole derivatives showed significant, stronger than ibuprofen inhibition of pro-inflammatory TNF-α production at concentrations 10 and 50 µg/mL as well as significant elevation of levels of anti-inflammatory cytokine IL-10 at each used dose. Two linear compounds showed antibacterial activity against Gram-positive bacteria. In conclusion five obtained compounds showed a strong anti-inflammatory effect and deserves further research. |
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sciforum-066204 | Optimization by Machine Learning of lipid-based Ceftriaxone delivery system | , , , , |
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Ceftriaxone (CTX) a third-generation cephalosporin, is a broad-spectrum antibiotic that can be used by intramuscular or intravenous routes to treat various types of infection. However, CTX has poor cellular penetration and poor diffusion due to its high molecular weight and high hydrophilicity. To address these problems, we propose an innovative nanotherapy based on the encapsulation of CTX in a nanostructured lipid carrier. Usually, several attempts must be done, on a trial-and-error basis, until a formulation that guarantees high drug encapsulation and suitable physicochemical properties is found. Machine Learning (ML) has recently stirred great interest as a tool to model and predict the nanoparticles biological activity. Herein, for the first time, the use of ML for the optimization of a nanoformulation is explored. Several variables were optimized simultaneously, namely the amount of solid lipid, the percentage of liquid lipid, the surfactant solution, the water volume, the sonication amplitude, and the sonication time. To define the best nanoformulation, three different outcomes were considered: encapsulation efficiency of CTX, size of the nanoparticles and their zeta potential. Our ML approach was able to find, with a low number of experiments, the conditions that provided formulations with the highest encapsulation efficiency of CTX and nanoparticles with suitable size and adequate zeta potential. Besides the impressive acceleration of the optimization process that was achieved, the optimization guided by our ML model also provided insights over the optimization of other nanoformulations. |
Keynote Presentations
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Patient-centric drug product design: case studies for special populations
By
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In the heart of cardio-oncology: the targets and biomarkers of anticancer drugs cardiotoxicity
By
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Small molecule inhibitors of bacterial quorum sensing
By
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By
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A potential blueprint for the design of biased ligands for aminergic GPCRs
By
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C-Glucosyl Flavone Derivatives as Non-PAIN Therapeutic Leads for Alzheimer’s Disease
By
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A Chemical Strategy to Improve Bioavailability of Glypromate Peptide-Conjugates
By
, ,Hugo F. Costa-Almeida, , ,José E. Rodríguez-Borges -
Resveratrol-loaded glycosylated liposomes for targeting bacteria
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In the heart of cardio-oncology: the targets and biomarkers of anticancer drugs cardiotoxicity
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Virtual screening and drug repurposing: together against worm-borne diseases
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, , , ,Yujie Sun,Dilini Amarasinghe, ,Vitor de Alme Almeida, -
The combined use of AuNP and NIR radiation enables cytosolic protein delivery
By
, , ,Anna Lladó,Pere Serra,Dobryna Zalvidea, ,
Welcome from the Chairs
Dear Colleagues,
Following the great success of the previous editions organized under the excellent chairmanship of Dr. Jean Jacques Vanden Eynde, we are pleased to cordially invite you to join us at 8th International Electronic Conference on Medicinal Chemistry, sponsored by the MDPI open access journal Pharmaceuticals. This platform seeks to provide a discussion forum for scientists from all over the world for recent developments and innovative ideas in Medicinal Chemistry. This will give students, researchers, and experts the opportunity to share their latest theories, results, models, and applications in this multidisciplinary area of knowledge. This is an entirely on-line conference that will be held during the month of November at https://ecmc2022.sciforum.net/. No registration fee is charged to participants, and there is the added advantage that there is no cost of flights, hotels, etc.
The conference will be organized around the aims and scope of the journal Pharmaceuticals, which include the following general topics:
Small molecules as drug candidates
Biomolecules, natural products, phages, and cells as therapeutic tools
Biological targets and biomarkers
Radiopharmaceutical sciences, radiochemistry, (hybrid) imaging, and nuclear medicine
Pharmacokinetics and pharmacodynamics
Pharmaceutical preparations and drug delivery
The format of the conference is as follows. Researchers are invited to provide a short abstract (250 words maximum without figures and without references) online at https://sciforum.net/user/submission from now until 21 September 2022 30 September 2022. Each participant can submit only one abstract as a presenting author and a maximum of three submissions per research group. All authors will be notified by 1 October 2022 with regard to the acceptance status of their abstract, at which point they will be asked to present their work (in English) in the form of a poster, a slideshow, or a video using the templates provided by the conference (see Instructions for Authors). All accepted submissions will be displayed online, open for discussion, comments, and questions, during the entire conference, at https://ecmc2022.sciforum.net/, on 1–30 November 2022.
All participants will be invited to submit a full paper describing their work, which would be peer reviewed and, upon acceptance, published in a Special Issue “Selected Papers from the 8th International Electronic Conference on Medicinal Chemistry (ECMC2022)” covering the event in Pharmaceuticals (ISSN 1424-8247) sponsor of the conference. A 20% discount on the Article Processing Charge will be applied.
The most outstanding works, as selected by the scientific committee, will be rewarded with grants offered by the sponsoring journal Pharmaceuticals.
We look forward to engaging in exciting discussions and hearing new ideas and perspectives from experts in the field. All participants are welcome to join the online conference.
Kind regards,
Dr. Alfredo Berzal-Herranz
Prof. Dr. Maria Emília Sousa
Call for Participations
The members of the Scientific Committee are pleased to announce this Call for Participation for the 8th International Electronic Conference on Medicinal Chemistry and to invite each researcher working in the exciting fields of medicinal chemistry and drug-related sciences to share their recent results with their colleagues all over the world.
The Conference will cover a wide range of aspects involved in drug discovery and development. A non-exhaustive list of topics that will be considered includes:
- ADMET
- Animal experimentation
- Assay development
- Biomarkers
- Biomolecules
- Biosensors
- Biotechnology
- Chemical synthesis
- Clinical studies and side effects reports
- Combinatorial chemistry
- Drug delivery (including bioconjugates and prodrugs)
- High throughput screening
- Hit identification
- Imaging techniques
- In silico experiments
- In vitro and in vivo studies
- Lead optimization
- Omics
- Pharmaceutical analysis
- Scale-up
- Structure–activity relationships
Participation in the 8th International Electronic Conference on Medicinal Chemistry is absolutely free of charge for contributors and visitors. Researchers are invited to provide a short abstract (250 words maximum without figures and without references) online at https://www.sciforum.net/login from now until 21 September 2022 30 September 2022. Each participant can submit only one abstract as a presenting author and a maximum of three submissions per research group. Authors will be notified before 1 October with regard to the acceptance status of their abstract, at which point the author(s) will be asked to present their work (in English) in the form of a poster, a slideshow, or a video using the templates provided by the conference (see Instructions for Authors). All accepted submissions will be displayed online, at https://ecmc2022.sciforum.net/, on 1–30 November 2022.
Authors will be invited to publish their work as a review or a research article at a discounted price, in a Special Issue of the journal Pharmaceuticals.
The Scientific Committee looks forward to receiving contributions in response to this call and will be glad to provide any further information to interested parties. Questions may be addressed to the Pharmaceuticals editorial office at [email protected].
We thank you in advance for your attendance to this conference and look forward to a stimulating exchange.
Submission Guidelines
For information about the submission procedure and the preparation of a full presentation, please refer to the "Instructions for Authors".
Event Chairs

Department of Molecular Biology, Instituto de Parasitología y Biomedicina López-Neyra, (IPBLN-CSIC), Spain

Laboratório de Química Orgânica e Farmacêutica, Departamento de Ciências, Químicas, Faculdade de Farmácia, Universidade do Porto, Portugal
Event Committee

School of Pharmacy and Pharmaceutical Sciences, Trinity Biomedical Sciences Institute, Trinity College Dublin, Ireland

Departamento de Química e Bioquímica (DQB) e Centro de Química e Bioquímica (CQB), Faculdade de Ciências, Universidade de Lisboa (FCUL), Rua Ernesto de Vasconcelos, Campo Grande, Portugal

Department of Environmental Biology, Sapienza University of Rome, Rome, Italy

Science for Life Laboratory, Department of Medicinal Chemistry, Uppsala University, Sweden

Helmholtz-Zentrum Dresden-Rossendorf (HZDR) e.V., Institute of Radiopharmaceutical Cancer Research, Germany

PharmaCampus Institute of Pharmaceutical and Medicinal Chemistry, Westfälische Wilhelms-Universität, Germany

Department of Pathology & Microbiology, University of Nebraska Medical Center, USA

Center of Health Sciences, Laboratory of Molecular Modeling and Computational Structural Biology, Federal University of Rio de Janeiro, Brazil

Pharmaceutical Sciences Laboratory, Faculty of Science and Engineering, Åbo Akademi University, Finland

Department of Pharmacy, University of Chieti, Italy

Foodborne Toxin Detection and Prevention Research Unit, Western Regional Research Center, USDA‐ARS, 800 Buchanan St., Albany, CA 94710, USA

Department of Molecular Biology, Instituto de Parasitología y Biomedicina López-Neyra (IPBLN-CSIC), PTS Granada, Av. Conocimiento, Granada, Spain

Department of Pharmacy, “G. d’Annunzio” University of Chieti-Pescara, Italy

Centro de Química Estrutural, Instituto Superior Técnico, Universidade Técnica de Lisboa, Portugal

Department of Biomolecular Sciences, University of Urbino Carlo Bo Piazza del Rinascimento, Italy

Department of Pharmacognosy, Faculty of Pharmacy, Gazi University, Turkiye
Invited Speakers

Institute for Biological System, Secondary office of Rome-Reaction Mechanisms, c/o Chemistry Dept Sapienza University of Rome, Italy

Center of Chemistry and Biochemistry, Faculdade de Ciências, Universidade de Lisboa, Portugal

Grupo de Pesquisas Químico-Farmacêuticas, GPQFfesp, Chemical and Pharmaceutical Sciences, Institute of Environmental, Federal University of São Paulo, Brazil

Department Oral Immunology and Infectious Diseases, School of Dentistry, University of Louisville, USA

Microbiology and Infectious Diseases, School of Systems Biology, George Mason University, USA

Theoretical Medicinal Chemistry, Institute of Pharmaceutical and Medicinal Chemistry, Westfälische Wilhelms-Universität, Germany

Group of Receptor Ligands for Molecular Imaging, European Institute for Molecular Imaging (EIMI), Muenster University, Germany

Group of Chemical biology of peptides and proteins, Department of Molecular Biology, Instituto de Parasitologia y Biomedicina "Lopez-Neyra" Spain

UCIBIO/REQUIMTE, Associate Laboratory i4HB - Institute for Health and Bioeconomy, MedTech-Laboratory of Pharmaceutical Technology, Department of Drug Sciences, Faculty of Pharmacy, University of Porto, Portugal

IQ, Laboratório de Modelagem Molecular (LabMMol) - Sala 609, Departamento de Química Orgânica, Universidade Federal do Rio de Janeiro, Cidade Universitária, Rio de Janeiro, Brazil

School of Pharmacy and School of Chemistry, University College Cork, Ireland

Docent in Structural Biology and Computational Biochemistry, Pharmaceutical Sciences Laboratory & Structural Bioinformatics Laboratory, Faculty of Science and Engineering, Åbo Akademi University, Finland

School of Chemistry, Trinity College Dublin, Ireland

UCIBIO-REQUIMTE, Rede de Química e Tecnologia,Porto University, Portugal
Instructions for Authors
Submission should be completed online by the authors by registering with https://sciforum.net/ and using the “Start New Submission” function once logged into the system.
- Scholars interested in participating in the conference can submit their abstract (250 words maximum without figures and without references) online at this website until 21 September 2022 30 September 2022.
- Based on the submitted abstract, the conference committee will conduct a pre-evaluation of whether a contribution from the authors of the abstract will be welcome for 8th International Electronic Conference on Medicinal Chemistry. All authors will be notified by 1 October 2022 with regard to the acceptance status of their abstract.
- If the abstract is accepted for this conference, the author will be invited to prepare a full description of their work in the form of a poster, slideshow, or video at their best convenience, until the submission deadline of 12 October 2022.
- Posters must be uploaded as a PDF file using the Poster_template.pptx file available at the end of this section.
- Slideshows must be uploaded as a PDF file using the PPT_template.pptx file available at the end of this section.
- Flash communications (5 minutes) and communications (10-20 minutes) must be uploaded as an mp4/.webm/.ogg (max size: 250Mb) file (video) using the PPT_template.pptx file available at the end of this section.
- Tips for authors: if you would like to prepare a video based on your PowerPoint presentation, you may use the "record slide" function in PowerPoint.
This must be uploaded before 12 October 2022, for a final check and approval. Each work will be directed to the appropriate panel (posters, slideshows, flash communications, communications) by the Conference Office.
Contributions will be displayed on the website using Sciforum.net’s proprietary slides viewer and will be accessible at https://ecmc2022.sciforum.net/ at the time of the conference. They can be prepared in exactly the same way as for any traditional conference where research results can be presented. Contributions must be converted to PDF format before submission, so that they can be easily and automatically converted to be displayed online.
The organization of posters is left completely up to the authors, provided that they use the conference’s template.
The accepted contributions will probably be published as one dedicated volume in the MDPI Medical Sciences Forum journal. Publication of proceedings paper is free of charge.
Note: Before publication, 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.
Certificate of Attendance : After the event, the participants of ECMC 2022 will be able to download an electronic Certificate of Attendance by logging in to your Sciforum personal account. Once you are logged-in, go to your profile and click on 'My certificates'. A list of all Sciforum events you have attended is available and you simply have to click on "Download" next to the correct event.
We recommend the following organization for your slideshow, poster or video, using the Conference’s template:
Slides- Length of the presentation: no more than 30 slides
- Slides can be prepared the same way as for any traditional conference. They should be converted into a PDF format before submission.
- Slide 1 (strictly one slide): Title, authors’ names, affiliation(s), email address of corresponding author, logos of the laboratory and/or institution (not mandatory).
- Slide 2 (strictly one slide): Graphical abstract; repeat the title of the presentation but avoid other text as far as possible.
- Slide 3 (strictly one slide): Abstract (max. 250 words) and 3–5 keywords, separated by semicolons.
- Slide 4 and following slides: These should contain (in the given sequence) Introduction, Results and Discussion, Conclusions.
- Last slide: Acknowledgments, and logos of sponsors (not mandatory).
Posters will be available on this conference website during and after the event. Like papers presented on the conference, participants will be able to ask questions and make comments about the posters. Posters can be presented without an accompanying proceedings paper.
The poster should be in PDF format
- The minimum size for images is 148 mm × 210 mm (horizontal × vertical) at 300 dpi.
- The content of the poster should be a comprehensive presentation of your accepted submission.
- No copyright issues with any elements in the poster.
Uploaded files:
Event Awards
The following awards will be offered by our organizers.
The Awards
The open access peer-reviewed Journal Pharmaceuticals will offer each one award (400 CHF) to reward the best poster, the best slideshow, the best flash communication and the best communication, and 500 CHF to reward the best invited lecture. All submissions will be considered, independently of the session (general and round table). The best works will be selected by the members of the Scientific Committee.
One free 1-day hands on/testing using microwaves offered by Microwave Technologies Consulting. Selection will be made by the Company following strict scientific criteria.
Conference Secretariat
Ms. Amber Zhao
Ms. Jennifer Wang
Email: [email protected]
S1. Opening session

Prof. Dr. Maria Emília Sousa

Dr. Alfredo Berzal-Herranz
S2. Invited lectures

Prof. Dr. Maria Emília Sousa

Dr. Alfredo Berzal-Herranz
S3. General

Dr. Jong Heon Kim
S4. Small molecules as drug candidates

Prof. Dr. Mary J. Meegan

Dr. Daniela De Vita
S5. Biomolecules as therapeutics

Prof. Dr. Amélia Pilar Rauter

Dr. Cristina Romero-López
S6. Emerging technologies in drug discovery

Prof. Dr. Joachim Jose

Prof. Dr. Osvaldo Andrade Santos-Filho
S7. Radiopharmaceuticals

Dr. Klaus Kopka
S8. Pharmaceutical development

Prof. Dr. Jessica Rosenholm
S2. Invited lectures
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S4. Small molecules as drug candidates
S5. Biomolecules as therapeutics
S6. Emerging technologies in drug discovery
S7. Radiopharmaceuticals
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