fluenza A [4] and SARSCoV-1 [70]29Vanillic acid Ascorbic acid[73] [89]CID: 8468 CID:two 3 four 5 six 7Oxyacanthine Rutin Pakistanamine Phloridzin ProtoDP Agonist web Berberine Stigmasterol Berberine[68] [73] [75] [73] [75] [75] [68]CID: 442333 CID: 5280805 CID: 193238 CID: 6072 CID: 114943 CID: 5280794 CID:Table two B. asiatica phytochemicals, Molecular Formula and score obtained from molecular docking.S. No. 1 2 three 4 five six 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Phytochemicals X77 (Reference) Berbamine Oxyacanthine Rutin Pakistanamine Phloridzin Protoberberine Stigmasterol Berberine Berberrubine Ketoberberine Catechin Chlorogenic acid Columbamine Magnoflorine Ellagic acid Jatrorrhizine Palmatine dihydropalmatine Ferulic acid Xanthophyll alpha-carotene Gallic acid Caffeic acid m-coumaric acid coumarin beta-carotene 3-Hydroxybenzoic acid p-coumaric acid Vanillic acid ascorbic acid Molecular Formula C27H33N5O2 C37H40N2O6 C37H40N2O6 C27H30O16 C38H42N2O6 C21H24O10 C17H14 N+ C29H48O C20H18NO4+ C19H16NO4+ C20H17NO5 C15H14O6 C16H18O9 C20H20NO4+ C20H24NO4+ C14H6O8 C20H20NO4+ C21H22NO4+ C21H23NO4 C10H10O4 C40H56O2 C40H56 C7H6O5 C9H8O4 C9H8O3 C9H6O2 C40H56 C7H6O3 C9H8O3 C8H8O4 C6H8O6 Docking score (kcal mol 1) eight.4 9.7 eight.5 eight.4 8.3 eight.2 8.1 7.7 7.6 7.6 7.six 7.five 7.five 7.five 7.five 7.5 7.two 7.1 six.9 6 five.9 five.9 five.eight five.eight 5.eight 5.8 five.7 five.6 five.six 5.1 4.9 10Berberrubine Ketoberberine Catechin[75] [75] [73]CID: 72704 CID: 11066 CID:Chlorogenic acid[73]CID:13 14Columbamine Magnoflorine Ellagic acid[68] [75] [73]CID: 72310 CID: 73337 CID:16Jatrorrhizine Palmatine[68] [68]CID: 72323 CID:18 19 20 21Dihydropalmatine Ferulic acid Xanthophyll Alpha-carotene Gallic acid[75] [73] [89] [89] [73]CID: 1023495 CID: BACE1 Inhibitor Storage & Stability 445858 CID: 5281243 CID: 4369188 CID:23 24 25 26Caffeic acid M-coumaric acid Coumarin Beta-carotene 3-Hydroxybenzoic acid[73] [73] [95] [89] [73]CID: 689043 CID: 637541 CID: 323 CID: 5280489 CID:had binding power involving the selection of 4 kcal mol 1 to 9 kcal mol 1, which was decrease or equivalent to binding energy the reference (X77) ( 8.four kcal mol 1). Berbamine showed the strongest affinity to Mpro whilst ascorbic acid showed the weakest binding power. Three phytochemicals of B. asiatica (Berbamine, Oxyacanthine, and Rutin) show their inhibitory action by representing a reduced binding energy score (larger docking scores) compared together with the binding power of X77 ( 8.four kcal mol 1). Berbamine, Oxyacanthine, and Rutin were located to bind at the active website of Mpro with docking scores of 9.7 kcal mol 1, -8.5 kcal mol 1, and -8.4 kcal mol 1 respectively (Table two). The molecular docking result suggested that screened compounds might have the similar mechanism of action because the reference molecule. Consequently, it really is pretty evident that screened phytochemicals from B. asiatica have good possible against Mpro. Then, all these 3 compounds in addition to X77 were additional made use of for molecular interaction evaluation of protein-ligand complex. The 2D interactions with the screened phytochemicals, at the same time as reference ligand X77, were visualized by Discovery studio visualizer. From molecular docking analysis, a total of 30 compounds wereT. Joshi et al.Journal of Molecular Graphics and Modelling 109 (2021)Fig. two. Frequency distribution graph of 30 docked compounds more than the range of docking scores.screened and following most effective 3 docked compounds with their receptor-ligand 2D interaction photos are shown in Fig. 3. The active web page residues contain Thr25, Thr26, Leu27, His41, Cys44, Met49, Tyr54, Phe140, L