Table 2.

ZINC small molecules screened based on phytochemical pharmacophores

Phytochemical	Small molecules based on phytochemical pharmacophores
	Analogues (ZINC id)	Chemical name of the analogues	RMSD (Å)	Mass
Coronarin E (CID 9,971,144)	ZINC43742965	[(2R,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate (polyanthin)	0.235	425
	ZINC12231395	8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-(2-phenylethyl)purine-2,6-dione	0.630	378
	ZINC09794889	(2S)-N-benzhydryl-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide	0.683	433
n-Hexadecanoic acid (PCID 985)	ZINC13368240	2-(4-fluorophenoxy)-N-[4-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide	0.675	483
	ZINC13368607	2-(3,4-dimethylphenoxy)-N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide	0.715	479
	ZINC08603481	(E)-2-cyano-N-(4-fluorophenyl)-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]prop-2-enamide)	0.544	461
Phytosphingosine (CID 122,121)	ZINC08781724	(5S)-N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methyl-3-[(3S)-3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl]-4,5-dihydro-1,2-oxazole-5-carbohydrazide)	0.511	498
	ZINC08964497	Ethyl (3S)-3-[(4aR,6aS,6bS,7aR)-2-acetoxy-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,9-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-b]oxiren-6b-yl]-3-hydroxybutanoate	0.606	461
	ZINC59385771	(4S)-4-(2,4-dihydroxyphenyl)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarbohydrazide	0.536	409
Rhein (CID 10,168)	ZINC03875972	1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (rufianic acid)	0.435	319
	ZINC03977762	4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid (emodic acid)	0.044	299
	ZINC34053106	5-acetyloxy-4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid	0.044	325