Application of computer-aided drug design in drug discovery and development: Updating knowledge

Natolotriniavo Tendrinarisoa RANDRIAMAMISOLONIRINA 1, *, Olivier Fridolin MAMINIAINA 1, 3, 4, Andriambandaina Abel ANDRIANTSIMAHAVANDY 2 and Mirantsoa Suzanne RAZAFINDRAFARA 1, 3

1 Department of Research and Quality Control, Malagasy Institute of Veterinary Vaccines, Madagascar.
2 Department of Fundamental and Applied Biochemistry, Faculty of Science, University of Antananarivo, Madagascar.
3 Department of Zootechnical, Veterinary and Fish Research, National Center for Applied Research on Rural Development, Madagascar.
4 Department of Veterinary Science and Medicine, Faculty of Medicine, University of Antananarivo, Madagascar.
 
Research Article
GSC Advanced Research and Reviews, 2024, 21(01), 209–227.
Article DOI: 10.30574/gscarr.2024.21.1.0360
Publication history: 
Received on 28 August 2024; revised on 14 October 2024; accepted on 16 October 2024
 
Abstract: 
Coronavirus (CoV) diseases are widespread throughout the world and have caused considerable socio-economic disruptions. For this reason, efforts have been made to develop a direct or indirect antiviral drugs against these diseases. However, no specific antiviral drug has yet been approved by the Food and Drug Administration (FDA) for CoV infections. Thus, the challenge in discovering therapeutic molecules against these infections remains pertinent. Computer-aided drug design (CADD) is one of the modern techniques for drug discovery and development. It accelerates the process, minimizes costs, and reduces research time.
In this article, we present the three CADD approaches, namely structure-based drug discovery (SBDD), ligand-based drug discovery (LBDD) and high-throughput virtual screening (HTVS). The different methods used in these three approaches CADD, such as molecular modelling, target structure analysis, molecular docking, molecular dynamics simulation, pharmacophore modelling, quantitative structure-activity relationship (QSAR), ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS) are detailed. In addition, the bioinformatics tools and databases commonly used in these different CADD techniques are also described.
 
Keywords: 
CADD; SBDD; LBDD; HTVS; Bioinformatics; Coronavirus
 
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Copyright information: 
Copyright © 2024 Author(s) retain the copyright of this article. This article is published under the terms of the Creative Commons Attribution Liscense 4.0

 

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