Drug repurposing for SARS-CoV-2 main protease: Molecular docking and molecular dynamics investigations

Biochemistry and Biophysics Reports

Abdulrahim A. Alzain¹  Omer A. Krar²  Walaa Ibraheem²  Alaa A. Makki²  Samia E. Omer²  Amna M. Ali²  Tawasol M. Ibrahim² 

[1] Corresponding author. 21111 Barakat Street, Medani, Gezira, Sudan.;Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Gezira, Gezira, Sudan;

关键词: COVID-19;    Main protease;    Drug repurposing;    Molecular dynamics;   

DOI  :  

来源: DOAJ

【 摘 要 】

The current novel corona virus illness (COVID-19) is a developing viral disease that was discovered in 2019. There is currently no viable therapeutic strategy for this illness management. Because traditional medication development and discovery has lagged behind the threat of emerging and re-emerging illnesses like Ebola, MERS-CoV, and, more recently, SARS-CoV-2. Drug developers began to consider drug repurposing (or repositioning) as a viable option to the more traditional drug development method. The goal of drug repurposing is to uncover new uses for an approved or investigational medicine that aren't related to its original use. The main benefits of this strategy are that there is less developmental risk and that it takes less time because the safety and pharmacologic requirements are met. The main protease (Mpro) of corona viruses is one of the well-studied and appealing therapeutic targets. As a result, the current research examines the molecular docking of Mpro (PDB ID: 5R81) conjugated repurposed drugs. 12,432 approved drugs were collected from ChEMBL and drugbank libraries, and docked separately into the receptor grid created on 5R81, using the three phases of molecular docking including high throughput virtual screening (HTVS), standard precision (SP), and extra precision (XP). Based on docking scores and MM-GBSA binding free energy calculation, top three drugs (kanamycin, sulfinalol and carvedilol) were chosen for further analyses for molecular dynamic simulations.

【 授权许可】

Unknown