Abstract

AN UPDATE REVIEW OF COMPUTER AIDED DRUG DESIGN AND ITS APPLICATION IN COVID -19

Ashlesha V. Rajale and Seema P. Rathod*

ABSTRACT

The global COVID-19 pandemic has highlighted the urgent need for effective therapeutic interventions, with a particular focus on the accelerated discovery of new drug candidates. Computer-aided drug design (CADD) has emerged as a pivotal tool in facilitating this process, enabling rapid identification of promising drug molecules while minimizing both cost and time. This review explores two key approaches in CADD: ligand-based drug design and structure-based drug design. Structure-based techniques such as molecular docking and molecular dynamics simulations, alongside ligand-based approaches like pharmacophore modeling, quantitative structure-activity relationships (QSAR), and artificial intelligence (AI), have been instrumental in identifying potential drug targets against the SARS-CoV-2 virus. We discuss how these computational methods haveexpedited the structural elucidation of drug targets and the discovery of preclinical drug candidates. This review underscores the significance of CADD in the fight against COVID-19 and offers insights into its potential to aid clinicians and researchers in the ongoing development of effective therapies.

Keywords: Computer-aided drug design (CADD), COVID-19, SARS-CoV-2QSAR.