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Review
. 2024 Sep;64(3):879-893.
doi: 10.1007/s12088-024-01355-x. Epub 2024 Jul 22.

A Chronicle Review of In-Silico Approaches for Discovering Novel Antimicrobial Agents to Combat Antimicrobial Resistance

Nagarjuna Prakash Dalbanjan  1 , S K Praveen Kumar  1
Affiliations
Review

A Chronicle Review of In-Silico Approaches for Discovering Novel Antimicrobial Agents to Combat Antimicrobial Resistance

Nagarjuna Prakash Dalbanjan et al. Indian J Microbiol. 2024 Sep.

Abstract

Antimicrobial resistance (AMR) poses a foremost threat to global health, necessitating innovative strategies for discovering antimicrobial agents. This review explores the role and recent advances of in-silico techniques in identifying novel antimicrobial agents and combating AMR giving few briefings of recent case studies of AMR. In-silico techniques, such as homology modeling, virtual screening, molecular docking, pharmacophore modeling, molecular dynamics simulation, density functional theory, integrated machine learning, and artificial intelligence, are systematically reviewed for their utility in discovering antimicrobial agents. These computational methods enable the rapid screening of large compound libraries, prediction of drug-target interactions, and optimization of drug candidates. The review discusses integrating in-silico approaches with traditional experimental methods and highlights their potential to accelerate the discovery of new antimicrobial agents. Furthermore, it emphasizes the significance of interdisciplinary collaboration and data-sharing initiatives in advancing antimicrobial research. Through a comprehensive discussion of the latest developments in in-silico techniques, this review provides valuable insights into the future of antimicrobial research and the fight against AMR.

Supplementary information: The online version contains supplementary material available at 10.1007/s12088-024-01355-x.

Keywords: Antimicrobial resistance (AMR); Artificial intelligence (AI); Machine learning (ML); Molecular docking; Molecular dynamic simulation (MDS); Virtual screening.

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Conflict of interest statement

Conflict of interestsThe authors have no competing interests to declare that are relevant to the content of this article.

Figures

Fig. 1
Fig. 1
Graphical representation of the general steps involved in a homology modeling, b virtual screening, c molecular docking
Fig. 2
Fig. 2
Graphical representation of general steps involved in a pharmacophore modeling. b QSAR analysis, c MDS
Fig. 3
Fig. 3
Graphical representation of general steps involved in DFT
See this image and copyright information in PMC

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