| Authors | Hassan Hashemzadeh,Mehrdad Iranshahi,Milad Iranshahy |
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| Journal | Computers in Biology and Medicine |
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| Page number | 105566-105576 |
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| Serial number | 146 |
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| Volume number | 1 |
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| IF | 1.24 |
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| Paper Type | Full Paper |
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| Published At | 2022 |
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| Journal Grade | ISI |
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| Journal Type | Typographic |
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| Journal Country | Iran, Islamic Republic Of |
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| Journal Index | JCR،Scopus |
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| Keywords | Ferula foetida COVID, 19 MM/PBGBSA free Energy Energy decomposition Quantum mechanics calculations |
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Abstract
Although vaccines have been significantly successful against coronavirus, due to the high rate of the Omicron
variant spread many researchers are trying to find efficient drugs against COVID-19. Herein, we conducted a
computational study to investigate the binding mechanism of four potential inhibitors (including disulfide derivatives
isolated from Ferula foetida) to SARS-CoV-2 main protease. Our findings revealed that the disulfides
mainly interacted with HIS41, MET49, CYS145, HIS64, MET165, and GLN189 residues of SARS-CoV-2 main
protease. The binding free energy decomposition results also showed that the van der Waals (vdW) energy plays
the main role in the interaction of HIS41, MET49, CYS145, HIS64, MET165, and GLN189 residues with the
inhibitors. Furthermore, it is found that the Z-isomer derivatives have a stronger interaction with SARS-CoV-2,
and the strongest interaction belongs to the (Z)-1-(1-(methylthio)propyl)-2-(prop-1-enyl)disulfane (ΔG =
