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izvor podataka: crosbi

Identification of food compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations (CROSBI ID 296979)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Masand, Vijay H. ; Fulbabu Sk, Md ; Kar, Parimal ; Rastija, Vesna ; Zaki, Magdi E.A. Identification of food compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations // Chemometrics and intelligent laboratory systems, 217 (2021), 104394, 11. doi: 10.1016/j.chemolab.2021.104394

Podaci o odgovornosti

Masand, Vijay H. ; Fulbabu Sk, Md ; Kar, Parimal ; Rastija, Vesna ; Zaki, Magdi E.A.

engleski

Identification of food compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations

SARS-CoV-2 has rapidly emerged as a global pandemic with high infection rate. At present, there is no drug available for this deadly disease. Recently, Mpro (Main Protease) enzyme has been identified as essential proteins for the survival of this virus. In the present work, Lipinski’s rules and molecular docking have been performed to identify plausible inhibitors of Mpro using food compounds. For virtual screening, a database of food compounds was downloaded and then filtered using Lipinski’s rule of five. Then, molecular docking was accomplished to identify hits using Mpro protein as the target enzyme. This led to identification of a Spermidine derivative as a hit. In the next step, Spermidine derivatives were collected from PubMed and screened for their binding with Mpro protein. In addition, molecular dynamic simulations (200 ns) were executed to get additional information. Some of the compounds are found to have a strong affinity for Mpro, therefore these hits could be used to develop a therapeutic agent for SARS-CoV-2.

SARS-CoV-2 ; COVID-19 ; food compounds ; virtual screening ; spermidine ; Mpro ; MD simulation ; free energy

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Podaci o izdanju

217

2021.

104394

11

objavljeno

0169-7439

1873-3239

10.1016/j.chemolab.2021.104394

Povezanost rada

Farmacija, Kemija, Prehrambena tehnologija

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