In Silico Approach to Search Various Phytochemicals as Potential Therapeutics Against the Spike Protein from Alpha Variant Strain (B.1.1.7) of SARS-CoV-2

Abstract

Scientists have indeed been attempting to examine many active chemicals identified in plants that would have the effect of restricting the multiplication of SARS-CoV-2 since the onset of the COVID-19 widespread. The worldwide healthcare system has been trying to discover an efficient therapeutic solution because there are no therapeutically authorised medications. Testing of botanical pharmaceuticals could be a feasible method that fight COVID-19 during this crucial moment. The research focused upon the spike protein of SARSCoV2's novel alpha strain, which was initially found in the United Kingdom. The objectives of this paper was to use a molecular docking approach to analyse pharmacological chemicals discovered in plants in order to prohibit the major protease (7DDN) of the SARS-CoV2 alpha variant strain (B.1.1.7). The binding affinity computed with PyRx virtual screening tool, which employed AutoDock Vina as a docking processor, were evaluated. All total 33 phytochemicals were analysed in this research. Hesperidin and broussochalcone A, according to findings of this study, had the strongest interaction (-8.7 Kcal/mol) with 7DDN spike protein. Pectolinarin has the second highest binding affinity (-8.3 Kcal/mol). Rhoifolin had the third highest interaction (-8.2 Kcal/mol), followed by Epigallocatechin, Cannabidiol, and Morin, which all had a docking score of -7.9 Kcal/mol. This study, which aimed to predict the suppressive activities of compounds obtained from plants specifically address 7DDN proteins, discovered a number of things, including that the pharmaceutical is having a significant posture and binding affinity than hydroxychloroquine. Furthermore, in silico drug likeness and ADMET analyses of the phytochemicals demonstrated significant therapeutic advantages. As a conclusion, the present investigation would serve as a springboard for much more exploration to assess the phytocompounds' effectiveness.