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

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

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