Phytochemicals As a Potential Inhibitor of COVID-19: An In-Silico Perspective

• Published in: Russian Journal of Physical Chemistry 2022-07, Vol.96 (7), p.1589-1597
• Main Authors: Jamhour, Rasheed M. A. Q., Al-Nadaf, Afaf H., Wedian, Fadel, Al-Mazaideh, Ghassab M., Mustafa, Morad, Huneif, Mohammed Ayed, Mahmoud, Sabry Younis, Farrag, Eman Saleh, Al-Rimawi, Fuad, Salman, Haya Ayyal, Alqudah, Ali Abdallah, Alakhras, Fadi
• Format: Article
• Language: English
• Subjects: Bonding strength; Catechin; Chemical bonds; Chemistry; Chemistry and Materials Science; Coronaviruses; COVID-19; Glycoproteins; In vivo methods and tests; Inhibitors; Molecular docking; Photochemistry and Magnetochemistry; Physical Chemistry; Proteins; Substrates
• ISSN: 0036-0244; 1531-863X
• DOI: 10.1134/S0036024422070251

The current research has centered on the use of pharmacological and binding affinity methods to test the 36 compounds as bioactive constituents’ inhibitors for COVID-19. Six compounds out of 36 phytoconstituents (rutin, quercetin, catechin gallate, rhamnetin, campesterol and stigmasterol) have demonstrated outstanding molecular docking and drug-like properties as HIV inhibitors Lopinavir and Indinavir. Interestingly, the lowest binding energies (LBE) and the inhibition constant ( K i ) have showed that these compounds are able to bind to the P-glycoprotein substrate of 3CL pro and Nsp15. Interestingly, rutin has been found to be an excellent potential inhibitor for COVID-19 proteins because it has the best LBE score and K i value than those of other compounds, and of its ability to form strong H-bonds with COVID-19 proteins. The compounds that come next to the rutin compound are stigmasterol and campesterol. As a result, these compounds are considered possible novel inhibitors of COVID-19. In order to validate the computational results, more in vitro and in vivo investigations are required to support the findings of this research.