Table 1.

Compounds from each plant with best binding energy/score.

Plant id	Plant name	Compound name	Binding energy	KDeep ΔG (Kcal/mol)	Interactions
			(kcal/mol)		Hydrogen bond (Distance in Å)	Hydrophobic interaction (Distance in Å)	Pi-stacking
NITM1	Tylophora indica (Burm. F.) Merrill Syn. Tylophora asthmatica (Roxb.) Wt & Arn.	Rutaecarpine	−7.9	−6.15	SER371 (3.23), SER373 (3.14)	PHE342 (3.16), VAL367 (3.39), LEU368 (3.67), PHE374 (3.64)	TRP436
NITM2	Glycyrrhiza glabra L.	Licoagrodin	−8.7	−9.45	GLY339 (3.13), ASP364 (3.49), VAL367 (4.06), SER371 (3.13)	PHE338 (3.89), GLU340 (3.71), ASP364 (2.93), VAL367 (3.69), LEU368 (3.46), PHE374 (3.93), TRP436 (3.83)
NITM3	Camellia sinensis L.	3-O-Galloylepicatechin-(4Beta-6)-Epicatechin-3-O-Gallate	−8.3	−10.95	PHE338 (2.46), ASN370 (2.17), SER71 (2.57), SER373 (2.21), ASN437 (3.44), ASN440 (2.67)	PHE338 (3.77), PHE342 (3.63), VAL367 (3.58)
NITM4	Justicia adhatoda L., Syn. Adhatoda vasica Nees	Daucosterol	−7.6	−12.77	PHE342 (3.23), SER373 (3.72), TRP436 (3.13) ARG509 (2.94)	LEU335 (3.41), PHE338 (3.55), PHE342 (3.51), ASP364 (3.94), VAL367 (3.72), PHE374 (3.80)
NITM5	Ocimum tenuiflorum L., Syn. Ocimum sanctum L.	Caryophyllene	−8.1	−13.77	PHE338 (2.87), GLY339 (2.88), SER373 (2.70)	LEU335 (3.00), PHE338 (3.75), PHE342 (3.89), ASP364 (3.30), VAL367 (3.62), LEU368 (3.19), PHE374 (3.72)
NITM6	Zingiber officinale Roscoe	Geraniin	−8.2	−9.40	VAL362 (3.79), ASP364 (3.04), VAL367 (3.29), SER371 (3.81)	LEU368 (3.68)
NITM7	Curcuma longa L.	O-Demethyl demethoxycurcumin	−8.0	−7.84	CYS336 (3.04), ASP364 (3.84)	LEU335 (3.70), PHE338 (3.42), ASP364 (3.67), VAL367 (3.55), LEU368 (3.95), PHE374 (3.85)	PHE374, TRP436
NITM8	Syzygium aromaticum L.	Tellimagrandin-II	−8.2	−15.68	CYS336 (2.90), PRO337 (3.52), GLY339 (3.72), GLU340 (3.37), ASN343 (3.15), ASP364 (3.73), VAL367 (3.72), SER371 (2.91), SER373 (2.93)	PHE338 (3.28), VAL367 (3.47), LEU368 (3.39)

Binding energy—Autodock binding score; KDeep ΔG—absolute protein ligand binding affinity calculated using KDeep tool.