In Silico Screening of the DrugBank Database to Search for Possible Drugs against SARS-CoV-2.

ABSTRACT: Coronavirus desease 2019 (COVID-19) is responsible for more than 1.80 M deaths worldwide. A Quantitative Structure-Activity Relationships (QSAR) model is developed based on experimental pIC₅₀ values reported for a structurally diverse dataset. A robust model with only five descriptors is found, with values of R² = 0.897, Q²_LOO = 0.854, and Q²_ext = 0.876 and complying with all the parameters established in the validation Tropsha's test. The analysis of the applicability domain (AD) reveals coverage of about 90% for the external test set. Docking and molecular dynamic analysis are performed on the three most relevant biological targets for SARS-CoV-2: main protease, papain-like protease, and RNA-dependent RNA polymerase. A scr

SUBMITTER: Cuesta SA 

PROVIDER: S-EPMC7923184 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature