Table 1.

Binding affinity of compounds of Adhatoda Vasica with different target proteins of SARS-CoV- 2 virus in kcal/mol using Schrodinger XP Glide package

Compounds	3CLpro	PLpro	RdRp	S-pro	NSP14	NSP16	ACE2	TMPRS S2	JAK
Choline	− 2.04	− 2.304	− 3.02	− 2.403	− 1.903	− 2.721	− 6.246	− 2.314	− 1.769
Betaine	− 2.638	− 2.599	− 3.449	− 2.775	− 3.109	− 2.732	− 6.079	− 3.328	− 2.851
Vasicinol	− 4.523	− 2.542	− 2.941	− 3.187	− 5.557	− 3.848	− 3.546	− 3.591	− 7.001
Adhavasicinone	− 4.291	− 2.715	− 2.963	− 3.42	− 5.246	− 3.147	− 3.702	− 3.011	− 7.132
Linarinic_acid	− 4.547	− 3.161	− 3.486	− 3.449	− 6.048	− 4.593	− 3.539	− 4.26	− 6.181
Vasicine	− 4.027	− 2.835	− 1.961	− 2.843	− 5.313	− 3.292	− 3.026	− 3.473	− 5.973
Vasicinolone	− 4.098	− 2.787	− 3.627	− 3.207	− 5.939	− 4.303	− 3.53	− 4.371	− 7.249
5_methoxyvasicine	− 4.009	− 3.234	− 3.72	− 2.676	− 5.199	− 1.982	− 3.155	− 2.73	− 5.08
Vasicine_glycoside	− 6.387	− 3.692	− 3.803	− 4.239	− 9.359	− 5.857	− 3.964	− 6.069	− 8.374
Vasicinone	− 3.762	− 2.416	− 3.062	− 3.007	− 5.152	− 1.35	− 2.884	− 4.59	− 7.027
Luteolin_6_8_di_C_glucoside	− 9.913	− 7.451	− 9.574	− 9.429	− 15.251	− 9.894	− 9.823	− 11.124	− 12.28
Luteolin_6C_gluco side_8C_arabinoside	− 11.59	− 7.161	− 10.6	− 6.864	− 14.993	− 9.519	− 6.449	− 9.442	− 13.46
Kaempferol_3_O_rutinoside	− 8.879	− 6.889	− 7.518	− 6.606	− 12.022	− 7.604	− 5.177	− 6.888	− 11.7
Apigenin_6C_gluc oside_8C_arabinoside	− 10.57	− 6.194	− 7.23	− 5.865	− 13.67	− 8.532	− 5.762	− 6.918	− 11.67
Luteolin-6_8-di-Carabinoside	− 9.978	− 7.082	− 9.778	− 6.324	− 12.728	− 10.86	− 7.249	− 7.768	− 13.82
Luteolin_6C_gluco side	− 10.8	− 5.599	− 8.126	− 5.991	− 10.659	− 8.749	− 5.576	− 7.688	− 9.974
Apigenin-6_8-di-Carabinoside	− 11.04	− 6.062	− 8.711	− 6.011	− 12.173	− 9.899	− 4.378	− 7.286	− 10.77
Apigenin_6C_glucoside	− 8.789	− 4.01	− 7.647	− 5.016	− 9.825	− 8.23	− 4.18	− 6.826	− 8.35
Luteolin-6-Carabinoside	− 9.046	− 4.262	− 8.744	− 6.631	− 10.316	− 10.578	− 4.268	− 7.116	− 10.83
Quercetin_3_O_glucoside	− 8.119	− 6.111	− 8.233	− 7.416	− 10.757	− 7.54	− 5.078	− 7.827	− 12.49
Apigenin-8-Carabinoside	− 5.679	− 5.185	− 6.216	− 6.15	− 9.971	− 6.764	− 4.922	− 5.119	− 10.77