Table 1.

Result of docking score and molecular mechanics with generalised born and surface area dG bind of the screened molecules

Drug code	Zinc ID	Drug name	Docking score	MMGBSA
LA		LA	−7.540	−60.127
DB11263	ZINC000004098633	Polydatin	−12.733	−89.087
DB01046	ZINC000004654889	Lubiprostone	−12.319	−62.819
DB00654	ZINC000012468792	Latanoprost	−12.197	−94.34
DB09038	ZINC000036520252	Empagliflozin	−12.023	−91
DB04908	ZINC000052716421	Flibanserin	−11.921	−73.988
DB00398	ZINC000001493878	Sorafenib	−11.81	−75.047
DB00650	ZINC000009212428	Leucovorin	−11.804	−84.8
DB08907	ZINC000043207238	Canagliflozin	−11.754	−44.998
DB01216	ZINC000003782599	Finasteride	−11.614	−85.248
DB00661	ZINC000003871832	Verapamil	−11.514	−62.565
DB11362	ZINC000003990451	Selexipag	−11.463	−83.185
DB06210	ZINC000011679756	Eltrombopag	−11.422	−76.433
DB01132	ZINC000000968327	Pioglitazone	−11.31	−89.849
DB08877	ZINC000043207851	Ruxolitinib	−11.253	−56.6
DB00850	ZINC000019228902	Perphenazine	−11.228	−81.496
DB00315	ZINC000000015515	Zolmitriptan	−11.101	−55.309
DB00642	ZINC000001540998	Pemetrexed	−11.091	−56.462
DB09076	ZINC000034608502	Umeclidinium	−11.082	−66.81
DB01026	ZINC000000643138	Ketoconazole	−11.048	−99.285
DB00310	ZINC000000020253	Chlorthalidone	−10.984	−61.073
DB11256	ZINC000002005305	Levemifolic acid	−10.848	−70.118
DB06684	ZINC000001542113	Vilazodone	−10.778	−82.411
DB06813	ZINC000011616925	Pralatrexate	−10.758	−44.729
DB01101	ZINC000003806413	Capecitabine	−10.68	−61.296
DB09080	ZINC000034636383	Olodaterol	−10.643	−81.454
DB00308	ZINC000008214402	Ibutilide	−10.558	−82.799

MMGBSA=Molecular mechanics with generalised born and surface area solvation, LA=Linoleic acid