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An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.
Gurung, Arun Bahadur; Ali, Mohammad Ajmal; Lee, Joongku; Farah, Mohammad Abul; Al-Anazi, Khalid Mashay.
  • Gurung AB; Department of Basic Sciences and Social Sciences, North-Eastern Hill University, Shillong, 793022 Meghalaya, India.
  • Ali MA; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
  • Lee J; Department of Environment and Forest Resources, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon 34134, Republic of Korea.
  • Farah MA; Department of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
  • Al-Anazi KM; Department of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
Biomed Res Int ; 2021: 8853056, 2021.
Article in English | MEDLINE | ID: covidwho-1288478
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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Artificial Intelligence / Drug Design / Drug Discovery / SARS-CoV-2 / COVID-19 Topics: Vaccines Limits: Humans Language: English Journal: Biomed Res Int Year: 2021 Document Type: Article Affiliation country: 2021

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Artificial Intelligence / Drug Design / Drug Discovery / SARS-CoV-2 / COVID-19 Topics: Vaccines Limits: Humans Language: English Journal: Biomed Res Int Year: 2021 Document Type: Article Affiliation country: 2021