In-Silico Anti-SARS-CoV-2 Activity of Different Bioactives Green-Extracted from the Medicinal Plant Saussurea lappa Clarck

Abstract

Abstract Since the COVID-19’s outbreak in 2019, efforts are continued to scan health and immune enhancing action of the historically known medicinal herbs. This paper describes a thorough in-silico method certain phytochemicals from Saussurea lappa Clarke, with a focus on the main protease (Mpro), papain like protease (PLpro) and the spike glycoprotein of Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The aim of our study is to explore the green-extracted phyto-bioactive compounds’ activities as potential SARS-CoV-2 inhibitor. Unlike previous studies, this study tried to investigate most polar, semipolar and nonpolar compounds from S. lappa. The plant’s dried roots oil was extracted via supercritical CO2 extractor to collect the polar and semipolar compounds. The rest semipolar and polar compounds were hydroalcoholic extracted with (50%Ethanol) from the defatted residues by the aid of sonication, filtered and freeze-dried. The two fractions were chemically profiled by subjecting to HPLC and GC-MS analyses, and results revealed thirty-three different polyphenolic compounds and terpenoids. The distinguished bioactives were subjected to the in-silico study. Among these compounds, the most effective predicted inhibitors by molecular docking were ellagic acid and rutin as inhibitors for Mpro, spike protein and PLpro with vina scores equal -8.4, -8.9 and -11.6 respectively. As far as we know, this is the first study which reports the inhibitory activity against SARS-CoV-2 of both of the green extracted hydroalcoholic extract and oil of S. lappa in an attempt to examine as much as possible of the polar semipolar and nonpolar bioactives, which were very promising. However, this work interpret only one type of computational analysis of selected phyto-bioactive compounds and further surveys are required to confirm their suitability as anti-COVID-19 treatment.