Table 2.

Results of primary screening of the phytochemicals for introducing effective HBV DNA polymerase inhibitors

Compound	Total energy	Van der Waals	H-bond	Electrostatic
2-Methylbutanol	− 41.25	− 34.25	− 7	0
4-Beta-Phorbol	− 80.12	− 65.9	− 14.22	0
4-Methylhexanol	− 47.91	− 43.45	− 4.46	0
4-Alpha-Phorbol	− 74.94	− 61.38	− 13.56	0
Aloe-Emodin	− 82.03	− 68.25	− 13.79	0
Anthocyanin	− 73.6	− 65.1	− 8.5	0
Anthraquinone	− 51.01	− 23.9	− 27.91	0
Catechin	− 82.68	− 71.43	− 11.25	0
Chrysophanic acid	− 77.68	− 72.84	− 4.84	0
Chrysophanol-anthron	− 76.03	− 67.58	− 9.49	0
Cinnamic acid	− 63.1	− 52.6	− 10.5	0
Emodin	− 82.99	− 68.99	− 13.99	0
Frangulosid	− 106.54	− 88.59	− 17.95	0
Gallic acid	− 67.53	− 49.41	− 18.12	0
Lindleyin	− 99.88	− 74.72	− 25.16	0
Oxalic acid	− 51.11	− 23.61	− 27.5	0
Procyanidin	− 93.77	− 79.67	− 14.1	0
Rhaponticin	− 94.95	− 79.91	− 15.04	0
Rhapontigenin	− 77.07	− 67.58	− 9.49	0
Rhein	− 98.61	− 73.76	− 24.85	0
Rheochrysidin	− 87.59	− 67.42	− 20.17	0
2,3-(S)-Hexahydroxydiphenoyl-d-glucose	− 99.15	− 82.12	− 17.03	0
23-Hydroxytormentic acid	− 89.25	− 64.25	− 25	0
Caffeic acid	− 76.06	− 61.75	− 14.13	0
Chlorogenic acid	− 87.82	− 58.67	− 29.15	0
Chrysanthemin	− 88.9	− 72.2	− 16.7	0
Cinnamic acid	− 69.15	− 53.19	− 15.95	0
Ellagic acid	− 85.86	− 70.32	− 15.54	0
Ethyl 3,4-dihydroxybenzoate	− 65.98	− 42.66	− 23.3	0
Ferulic acid	− 64.82	− 56.32	− 8.5	0
Furan-2-Ol	− 46.2	− 35.75	− 10.45	0
Kaempferol	− 79.94	− 51.41	− 28.52	0
Luteolin	− 76.36	− 68.08	− 8.28	0
p-Coumaric	− 61.36	− 52.1	− 9.26	0
Pelargonidin-3-Rutinoside	− 94.31	− 83.81	− 10.5	0
Quercetin	− 81.48	− 73.05	− 8.43	0
Salicylic acid	− 60.87	− 36.02	− 24.85	0
Syringic acid	− 79.33	− 65.88	− 13.45	0
Vanillic acid	− 68.5	− 56.58	− 11.91	0
Beta-carotene	− 80.89	− 80.89	0	0
3,3′,4′-Tri-O-methylellagic acid	− 79.13	− 68.24	− 10.89	0
B-Glucogallin	− 79.76	− 60.82	− 18.94	0
Fisetinidol-(4alpha-8)-catechin	− 97.98	− 76.91	− 21.07	0
Pomolic acid 28-O-beta-d-glucopyranosyl ester	− 72.4	− 10.2	− 62.2	0
Pomolic acid	− 78.35	− 59.36	− 18.99	0
Quercetin-3-glucuronide	− 108.06	− 78.01	− 30.05	0
Sanguic acid	− 93.75	− 78.14	− 15.61	0
Ziyuglycoside II	− 85.66	− 67.82	− 17.84	0
Lamivudine	− 89.73	− 75.16	− 14.57	0