VIRTUAL SCREENING AND MOLECULAR DOCKING ANALYSIS ON THREE SARS-COV-2 DRUG TARGETS BY MULTIPLE COMPUTATIONAL APPROACH ÇOKLU HESAPLAMALI YAKLAŞIMLA ÜÇ SARS-COV-2 İLAÇ HEDEFLERİ ÜZERİNDE SANAL TARAMA VE MOLEKÜLER DOKİNG ANALİZİ


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ÇELİK İ., EROL M., UZUNHİSARCIKLI E., İNCE U.

Ankara Universitesi Eczacilik Fakultesi Dergisi, vol.46, no.2, pp.376-392, 2022 (Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 46 Issue: 2
  • Publication Date: 2022
  • Doi Number: 10.33483/jfpau.1073079
  • Journal Name: Ankara Universitesi Eczacilik Fakultesi Dergisi
  • Journal Indexes: Scopus, Central & Eastern European Academic Source (CEEAS), EMBASE, TR DİZİN (ULAKBİM)
  • Page Numbers: pp.376-392
  • Keywords: DrugBank, molecular docking, SARS-CoV-2, virtual screening
  • Kayseri University Affiliated: No

Abstract

© 2022 University of Ankara. All rights reserved.Objective: SARS-CoV-2 is a pandemic virus characterized by upper respiratory tract infection and can range from mild symptoms to severe complications. In this case, drug repurposing and computer-aided studies have become very important to find emergency solutions. In this study, drug-target interactions on three nonstructural protein structures of SARS-CoV-2 of 8820 drug candidates or drug molecules obtained from the DrugBank database were analyzed. Material and Method: Comprehensive virtual screening and molecular docking studies from 8820 drug molecules or candidates obtained from the DrugBank database were performed on the RNA binding protein, 2'-O-methyltransferase, and endoribonuclease of SARS-CoV-2; and potential drug candidates were determined for each target. Virtual screening studies have been done with High-Throughput Virtual Screening (HTVS), Standard Precision (SP), Extra Precision (XP), and Molecular Mechanics Generalized Born Surface Area (MM-GBSA). Also, information about the clinical findings, transmission, pathogenesis, and treatment of SARS-CoV-2 has been given. Result and Discussion: Drug-target interactions on three nonstructural protein structures of SARS-CoV-2 of 8820 drug candidates or drug molecules obtained from the DrugBank database were analyzed. Potential compound recommendations for each drug target were presented. Information was given about key amino acids where active sites of drug target proteins interact with ligands. This study is expected to be useful in target-based drug development studies on the proteins of SARS-CoV-2.