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Computational Approaches in Antimicrobial and Antiviral Drug Discovery: Deciphering Drug Binding and Molecular Mechanisms

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 31 October 2024 | Viewed by 45

Special Issue Editors

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Guest Editor
Department of Biology, University of Rome Tor Vergata, 00133 Rome, Italy
Interests: structural bioinformatics; molecular modeling; molecular dynamics; molecular docking; macromolecule electrostatics
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Department of Biology, University of Rome Tor Vergata, 00133 Rome, Italy
Interests: molecular dynamics; virtual screening; molecular modelling; bioinformatics; computational chemistry

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Guest Editor
Department of Biology, University of Rome Tor Vergata, 00133 Rome, Italy
Interests: antiviral drugs; respiratory viruses; virus morphogenesis; viral glycoproteins
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Nowadays, there is an increasing demand for antimicrobial and antiviral molecules counteracting the rising threats posed by emerging pathogens, as underlined by recent epidemics outbreaks such as the SARS-CoV-2 pandemic.

Currently, vaccines against many human viral diseases are not yet available; even where the vaccine is effective, the percentage of people who have received the vaccination worldwide may be lower than needed to achieve herd immunity and prevent transmission of viral diseases. For this reason, drug therapy is often still the gold standard for counteracting viral infections.

To address this challenge, it is essential to focus research efforts on novel therapeutic approaches, promoting collaboration among scientists from different fields and backgrounds.

Central to drug design and development strategies is the challenge of deciphering the molecular details of drug activity, particularly the specific interactions occurring between potential drugs and their targets. In this context, significant improvements have been made by the continuous development of computational techniques, which not only accelerate the selection or de novo design of potential lead compounds, but also provide a comprehensive and detailed understanding of the biological process under study. The use of in silico techniques for the preliminary stages of drug discovery, followed by experimental validation of promising candidates, can significantly expedite the identification of effective antimicrobial or antiviral agents and therapeutic strategies.

This Special Issue aims to gather latest research focusing on the discovery of novel antimicrobial or antiviral agents, and the identification of the molecular mechanisms underlying their effects, highlighting the pivotal role of in silico studies during the early phases of the drug discovery process. Research topics covered by this Special Issue include the application of various computational methods, such as (but not limited to) molecular modelling, molecular docking, molecular dynamics simulations, enhanced sampling methods, drug discovery approaches based on artificial intelligence or related computational techniques.

Original research and review articles addressing the evaluation of promising antimicrobial or antiviral compounds are welcomed, with a focus on the molecular basis of their mechanism of action against microrganisms. While papers presenting an integrated computational and experimental approach are encouraged, thorough computational studies will also be considered.

Dr. Mattia Falconi
Dr. Alice Romeo
Dr. Simone La Frazia
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • molecular docking
  • virtual screening
  • molecular dynamics simulations
  • artificial intelligence
  • antimicrobial or antiviral activity
  • computational drug discovery
  • molecular mechanisms
  • experimental assays

Published Papers

This special issue is now open for submission.
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