Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies

The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral enzymes have been recognized as one of the most favorable targets for drug discovery against SARS-CoV-2. In the present stu...

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Bibliographic Details
Published in:Saudi journal of biological sciences 2022-05, Vol.29 (5), p.3456-3465
Main Authors: Rudrapal, Mithun, Celik, Ismail, Chinnam, Sampath, Azam Ansari, Mohammad, Khan, Johra, Alghamdi, Saad, Almehmadi, Mazen, Zothantluanga, James H., Khairnar, Shubham J.
Format: Article
Language:English
Subjects:
Molecular docking
Molecular dynamics
Mpro
Original
PLpro
SARS-CoV-2
Spice phytochemicals
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Summary:The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral enzymes have been recognized as one of the most favorable targets for drug discovery against SARS-CoV-2. In the present study, we screened 225 phytocompounds present in 28 different Indian spices to identify compounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro. Molecular docking, molecular dynamics simulation, molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) binding free energy calculations, and absorption, distribution, metabolism, excretion and toxicity (ADMET) studies were done. Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4′-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively.
ISSN:1319-562X
2213-7106
DOI:10.1016/j.sjbs.2022.02.028