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

Abstract

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.

Evaluation of therapeutic potentials of selected phytochemicals against Nipah virus, a multi-dimensional in silico study

“…It also exhibited potential antiviral behaviour against human immune-deficiency virus (Ong and Khoo 1997 ) Linolenic acid Linolenic acid showed anti-hepatitis B properties in vitro using Hep G2 2.2.15 cell line (Chou et al 2012 ) Pseudocarpaine Pseudocarpaine showed strong binding affinity for receptor binding domain (RBD)-spike protein of SARS-CoV-2 in silico (Adel et al 2022 ) Isorhamnetin Isorhamnetin exhibited inhibitory properties against the main protease of SARS-CoV-2 in silico (Shahhamzehei et al 2022 ) Oleic acid Oleic acid showed anti-inflammatory bactericidal and fungicidal property (Sales-Campos et al 2013 ) Riboflavin Riboflavin demonstrated antiviral activity by significantly lowering Middle-East respiratory syndrome coronavirus titer in the presence of ultraviolet light (Keflie and Biesalski 2021 ) Chlorogenic acid Chlorogenic acid inhibited Influenza A (H5N1) virus neuraminidase activity (Luo et al 2011 ) Coniferol Coniferol exhibited anti-hepatitis B virus activity (Aguilar-Guadarrama and Rios 2018 ) Beta-carotene Beta-carotene was reported to enhance the immunity against virus and tumor surveillance (Fatima et al 2014 ) Campesterol Campesterol showed anti-HIV property. It exhibited inhibitory properties against SARS-CoV-2 in silico (Jamhour et al 2022 ) β-sitosterol β-sitosterol showed inhibitory properties against SARS-CoV-2 in silico (Khan and Siddiqui 2020 ) Myristic acid Myristic acid and its derivatives exhibited inhibitory properties against human immunodeficiency virus and hepatitis B virus in vitro (Parang et al 1997 ) Pentadecylic acid Pentadecylic acid showed antioxidant, anti-inflammatory and anticancer properties (Sharma et al 2014 ) Ferulic acid Ferulic acid showed ...…”

Green synthesis of multifunctional ZnO/chitosan nanocomposite film using wild Mentha pulegium extract for packaging applications

“…When cytokine storm hits, the afflicted victims die. A cytokine storm caused by a coronavirus can be prevented by several naturally occurring polyphenols, such as curcumin, apigenin, resveratrol, and kaempferol [70] , [71] , [72] , [73] , [74] . These findings suggest that edible antimicrobial coatings on fruits can help prevent virus transmission before infection, while also extending the shelf-life of polyphenolic fruits, which are vital for the recovery of COVID-19 patients.…”

Anti-HCV potential of the medicinal roots of khella and celery plants

“…In contrast, compounds (Ib), (II), and (III) are reported herein for the first time in khella plants. Previous literature works have shown the antiviral potential of phytosterols such as β-sitosterol, stigmasterol, and their derivatives against a variety of human viruses [32][33][34][35][36][37]. Likewise, the natural furanocoumarin derivatives, khellin and visnagin have been also reported to possess antiviral properties against some mammalian viruses, e.g.…”