In-Silico Identification of Potent Inhibitors of COVID-19 Main Protease (Mpro) and Angiotensin Converting Enzyme 2 (ACE2) from Natural Products: Quercetin, Hispidulin, and Cirsimaritin Exhibited Better Potential Inhibition than Hydroxy-Chloroquine Against COVID-19 Main Protease Active Site and ACE2

Abstract

COVID-19 is rapidly spreading and there are currently no specific clinical treatments available. The absence of an immediate available vaccine against SARS-CoV-2 made it hard for health professionals to tackle the problem. Thus, the need of ready to use prescription drugs or herbal remedies is urgent. SARS-CoV-2 main protease (Mpro) and Angiotensin Converting Enzyme2 (ACE2) protein structure are made available to facilitate finding solutions to the present problem. In this brief research, we compare the efficacy of some natural compounds against COVID-19 Mpro and ACE2 to that of Hydroxy-Chloroquine in silico.<br>Molecular docking investigations were carried out using AutoDock. Virtual screening was performed using AutoDock Vina and the best ligand / protein mode was identified based on the binding energy. Amino Acids residues of ligands interactions were identified using PyMOL. According to present research results, Quercetin, Hispidulin, Cirsimaritin, Sulfasalazine, Artemisin and Curcumin exhibited better potential inhibition than Hydroxy-Chloroquine against COVID-19 main protease active site and ACE2. Our provided docking data of these compounds may help pave a way for further advanced research to the synthesis of novel drug candidate for COVID-19.<br>

Phytonutrient and Nutraceutical Action against COVID-19: Current Review of Characteristics and Benefits

“…Evidence: The anti-inflammatory potential that can be expressed on different cell types, both in animal and human models, is based on modulatory, biphasic, and regulatory action on inflammation and immunity. Additionally, quercetin demonstrates an immunosuppressive effect on dendritic cell function, downregulating Th2-derived production of interleukin 4 (IL-4) [30,31]. Hydroquercetin and quercetin (found in onions and apples) have been demonstrated to function as zinc ionophores by chelating zinc and transporting it into the cell cytoplasm in an in vitro model.…”

Natural Products Modulating Angiotensin Converting Enzyme 2 (ACE2) as Potential COVID-19 Therapies

“…These reports highlight a potential of flavonoids in mitigating SARS-CoV-2 viral infection via modulation of ACE2. Notably, as is highlighted later in this review, flavonoids like naringenin, naringin, nobiletin, hesperidin, hesperetin, neo-hesperidin, pinocembrin, quercetin, myricetin, and kaempferol have shown potential ACE2 binding affinity toward the residues that contact S protein of SARS-CoV-2 (Chen and Du, 2020;Cheng et al, 2020;Güler et al, 2020;Ngwa et al, 2020;Omar et al, 2020;Yang et al, 2020a).…”

Molecular mechanism, diagnosis, and potential treatment for novel coronavirus (COVID-19): a current literature review and perspective

“…This study identified 11 plants for their antiviral, antibacterial and antifungal activity based on low binding energy compared to the reference molecule (Joshi et al 2020). Sekiou et al compared the efficacy of hydroxychloroquine, Quercetin, Hispidulin, Cirsimaritin, Sulfasalazine, Artemisin and Curcumin natural compounds against COVID-19 using AutoDock indicated that these compounds have better potential inhibition than hydroxychloroquine (Omar et al 2020).…”