Abstract
The challenge continues globally triggered by the absence of an approved antiviral drug against COVID-19 virus infection necessitating global concerted efforts of scientists. Nature still provides a renewable source for drugs used to solve many health problems. The aim of this work is to provide new candidates from natural origin to overcome COVID-19 pandemic. A virtual screening of the natural compounds database (47,645 compounds) using structure-based pharmacophore model and molecular docking simulations reported eight hits from natural origin against SARS-CoV-2 main proteinase (Mpro) enzyme. The successful candidates were of terpenoidal nature including taxusabietane, Isoadenolin A & C, Xerophilusin B, Excisanin H, Macrocalin B and ponicidin, phytoconstituents isolated from family Lamiaceae and sharing a common ent-kaurane nucleus, were found to be the most successful candidates. This study suggested that the diterpene nucleus has a clear positive contribution which can represent a new opportunity in the development of SARS-CoV-2 main protease inhibitors.
Keywords: COVID-19; Ent-kaurane; Main protease inhibitors; Pharmacophore; Terpenoids.
【저자키워드】 COVID-19, pharmacophore, main protease inhibitors, Ent-kaurane, Terpenoids., 【초록키워드】 SARS-CoV-2, COVID-19 pandemic, Infection, molecular docking, Virtual screening, drug, protease, inhibitors, database, SARS-CoV-2 main protease, protease inhibitors, antiviral drug, pharmacophore, MPro, Health, COVID-19 virus, virus infection, compounds, Candidates, Nature, problems, enzyme, Compound, effort, candidate, nucleus, proteinase, positive, diterpene, reported, approved, eight, provide, absence, overcome, suggested, triggered, 【제목키워드】 protease, database, inhibitor,