fluenza A [4] and SARSCoV-1 [70]29Vanillic acid Ascorbic acid[73] [89]CID: 8468 CID:2 3 4 5 6 7Oxyacanthine Rutin Pakistanamine Phloridzin Protoberberine Stigmasterol Berberine[68] [73] [75] [73] [75] [75] [68]CID: 442333 CID: 5280805 CID: 193238 CID: 6072 CID: 114943 CID: 5280794 CID:Table 2 B. asiatica phytochemicals, Molecular Formula and score obtained from molecular docking.S. No. 1 two 3 4 five 6 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 IL-6 Inhibitor web C9H8O3 C9H6O2 C40H56 C7H6O3 C9H8O3 C8H8O4 C6H8O6 Docking score (kcal mol 1) eight.4 9.7 eight.five eight.4 eight.three 8.two eight.1 7.7 7.6 7.6 7.6 7.5 7.five 7.five 7.5 7.five 7.2 7.1 six.9 6 5.9 five.9 five.8 5.eight five.8 five.eight 5.7 5.6 five.six five.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: 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 energy amongst the range of four kcal mol 1 to 9 kcal mol 1, which was lower or equivalent to binding power the reference (X77) ( eight.4 kcal mol 1). Berbamine showed the strongest affinity to Mpro although ascorbic acid showed the weakest binding energy. 3 phytochemicals of B. asiatica (Berbamine, Oxyacanthine, and Rutin) show their inhibitory action by representing a reduced binding power score (larger docking scores) compared together with the binding power of X77 ( 8.four kcal mol 1). Berbamine, Oxyacanthine, and Rutin were identified to bind at the active internet site of Mpro with docking scores of 9.7 kcal mol 1, -8.five kcal mol 1, and -8.four kcal mol 1 respectively (Table two). The molecular docking result recommended that screened compounds might possess the similar mechanism of action because the reference molecule. Therefore, it is actually rather evident that screened phytochemicals from B. asiatica have superior potential against Mpro. Then, all these 3 compounds in conjunction with X77 had been further applied for molecular interaction analysis of protein-ligand complex. The 2D interactions with the screened phytochemicals, also as reference ligand X77, have been 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 Caspase 9 Inhibitor Storage & Stability docked compounds over the array of docking scores.screened and following finest 3 docked compounds with their receptor-ligand 2D interaction images are shown in Fig. three. The active web site residues include things like Thr25, Thr26, Leu27, His41, Cys44, Met49, Tyr54, Phe140, L
