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Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations.

ABSTRACT: 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, M^pro (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 M^pro 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 M^pro 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 M^pro protein. In addition, molecular dynamic simulations (200 ns) were executed to get additional information. Some of the compounds are found to have strong affinity for M^pro, therefore these hits could be used to develop a therapeutic agent for SARS-CoV-2.

SUBMITTER: Masand VH

PROVIDER: S-EPMC8295492 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature

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Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations.

Masand Vijay H VH Sk Md Fulbabu MF Kar Parimal P Rastija Vesna V Zaki Magdi E A MEA

Chemometrics and intelligent laboratory systems : an international journal sponsored by the Chemometrics Society 20210722

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, M<sup>pro</sup> (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 M<sup>pro</sup> using food compounds. For virtual screening, a database of food compounds was downloaded and then filte ...[more]

PMID: 34312571

Dataset Information

Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations.

Publications

Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations.

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