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- W3158790230 abstract "In March 2020, the World Health Organization (WHO) declared coronavirus disease-19 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a pandemic. Since then, the search for a vaccine or drug for COVID-19 treatment has started worldwide. In this regard, a fast approach is the repurposing of drugs, primarily antiviral drugs. Herein, we performed a virtual screening using 22 antiviral drugs retrieved from the DrugBank repository, azithromycin (antibiotic), ivermectin (antinematode), and seven non-structural proteins (Nsps) of SARS-CoV-2, which are considered important targets for drugs, via molecular docking and molecular dynamics simulations. Drug-receptor binding energy was employed as the main descriptor. Based on the results, paritaprevir was predicted as a promising multi-target drug that favorably bound to all tested Nsps, mainly adipose differentiation-related protein (ADRP) (-36.2 kcal mol-1) and coronavirus main proteinase (Mpro) (-32.2 kcal mol-1). Moreover, the results suggest that simeprevir is a strong inhibitor of Mpro (-37.2 kcal mol-1), which is an interesting finding because Mpro plays an important role in viral replication. In addition to drug-receptor affinity, hot spot residues were characterized to facilitate the design of new drug derivatives with improved biological responses." @default.
- W3158790230 created "2021-05-10" @default.
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- W3158790230 date "2021-05-05" @default.
- W3158790230 modified "2023-09-24" @default.
- W3158790230 title "Antivirals virtual screening to SARS-CoV-2 non-structural proteins" @default.
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- W3158790230 doi "https://doi.org/10.1080/07391102.2021.1921033" @default.
- W3158790230 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8108195" @default.
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- W3158790230 hasPublicationYear "2021" @default.
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