An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.
Arun Bahadur Gurung,Mohammad Ajmal Ali,Joongku Lee,Mohammad Abul Farah,Khalid Mashay Al-Anazi +4 more
TLDR
In this paper, the authors highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery.Abstract:
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.read more
Citations
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Drug Design by Pharmacophore and Virtual Screening Approach
TL;DR: The procedure of pharmacophore modelling followed by virtual screening, the most used software, possible limitations of the approach, and some applications reported in the literature are described.
Journal ArticleDOI
In Vivo Neuropharmacological Potential of Gomphandra tetrandra (Wall.) Sleumer and In-Silico Study against β-Amyloid Precursor Protein
Md. Saidur Rahman,Md. Nazmul Hasan Zilani,Md. Aminul Islam,Md. Munaib Hasan,Md. Muzahidul Islam,Farzana Yasmin,Partha S. Biswas,Akinori Hirashima,Md. Ataur Rahman,Md. Ataur Rahman,Md. Nazmul Hasan,Bonglee Kim +11 more
TL;DR: The present in vivo and in silico studies revealed neuropharmacological features of G. tetrandra leaf extract as a natural agent against neurological disorders, especially Alzheimer’s disease.
Journal ArticleDOI
Drug Repurposing for COVID-19: A Review and a Novel Strategy to Identify New Targets and Potential Drug Candidates
TL;DR: This work presents the findings using a new drug repurposing strategy that identified 11 compounds that may be potentially effective against COVID-19, seven of which have never been tested against SARS-CoV-2 and are potential candidates for in vitro and in vivo studies to evaluate their effectiveness in CO VID-19 treatment.
Journal ArticleDOI
SARS-CoV-2 Non-Structural Proteins and Their Roles in Host Immune Evasion
Zheng Yao Low,Nur Zawanah Zabidi,Ashley Jia Wen Yip,Ashwini Puniyamurti,Vincent T. K. Chow,Sunil K. Lal +5 more
TL;DR: The functions and characteristics of SARS-CoV-2 NSPs that confer host immune evasion are summarized and the related potential therapeutic strategies for controlling the COVID-19 pandemic are discussed.
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