An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19

The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped t...

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Main Authors: Arun Bahadur Gurung, Mohammad Ajmal Ali, Joongku Lee, Mohammad Abul Farah, Khalid Mashay Al-Anazi
Format: Article
Language:English
Published: Hindawi Limited 2021-01-01
Series:BioMed Research International
Online Access:http://dx.doi.org/10.1155/2021/8853056
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spelling doaj-2cc83822310c4c5ca072360122c7b4ca2021-07-12T02:12:59ZengHindawi LimitedBioMed Research International2314-61412021-01-01202110.1155/2021/8853056An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19Arun Bahadur Gurung0Mohammad Ajmal Ali1Joongku Lee2Mohammad Abul Farah3Khalid Mashay Al-Anazi4Department of Basic Sciences and Social SciencesDepartment of Botany and MicrobiologyDepartment of Environment and Forest ResourcesDepartment of ZoologyDepartment of ZoologyThe recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery. Various molecular modeling techniques involved in structure-based drug design are molecular docking and molecular dynamic simulation, whereas ligand-based drug design includes pharmacophore modeling, quantitative structure-activity relationship (QSARs), and artificial intelligence (AI). We have briefly discussed the significance of computer-aided drug design in the context of COVID-19 and how the researchers continue to rely on these computational techniques in the rapid identification of promising drug candidate molecules against various drug targets implicated in the pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The structural elucidation of pharmacological drug targets and the discovery of preclinical drug candidate molecules have accelerated both structure-based as well as ligand-based drug design. This review article will help the clinicians and researchers to exploit the immense potential of computer-aided drug design in designing and identification of drug molecules and thereby helping in the management of fatal disease.http://dx.doi.org/10.1155/2021/8853056
collection DOAJ
language English
format Article
sources DOAJ
author Arun Bahadur Gurung
Mohammad Ajmal Ali
Joongku Lee
Mohammad Abul Farah
Khalid Mashay Al-Anazi
spellingShingle Arun Bahadur Gurung
Mohammad Ajmal Ali
Joongku Lee
Mohammad Abul Farah
Khalid Mashay Al-Anazi
An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19
BioMed Research International
author_facet Arun Bahadur Gurung
Mohammad Ajmal Ali
Joongku Lee
Mohammad Abul Farah
Khalid Mashay Al-Anazi
author_sort Arun Bahadur Gurung
title An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19
title_short An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19
title_full An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19
title_fullStr An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19
title_full_unstemmed An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19
title_sort updated review of computer-aided drug design and its application to covid-19
publisher Hindawi Limited
series BioMed Research International
issn 2314-6141
publishDate 2021-01-01
description The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery. Various molecular modeling techniques involved in structure-based drug design are molecular docking and molecular dynamic simulation, whereas ligand-based drug design includes pharmacophore modeling, quantitative structure-activity relationship (QSARs), and artificial intelligence (AI). We have briefly discussed the significance of computer-aided drug design in the context of COVID-19 and how the researchers continue to rely on these computational techniques in the rapid identification of promising drug candidate molecules against various drug targets implicated in the pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The structural elucidation of pharmacological drug targets and the discovery of preclinical drug candidate molecules have accelerated both structure-based as well as ligand-based drug design. This review article will help the clinicians and researchers to exploit the immense potential of computer-aided drug design in designing and identification of drug molecules and thereby helping in the management of fatal disease.
url http://dx.doi.org/10.1155/2021/8853056
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