Pharmacoinformatics, Adaptive Evolution, and Elucidation of Six Novel Compounds for Schizophrenia Treatment by Targeting DAOA (G72) Isoforms

Table 7

Protein-protein interactions of ligand protein and receptor protein.

Models	Global energy	Attractive VdW	Repulsive VdW	ACE	HB	Ligand protein (DOA)	Receptor protein
DAOA-82	−15.65	−21.29	9.79	5.11	−5.04	Asn-86, Thr-153, Arg-151, Gly-156, Glu-154, Asn-83, His-78, Pro-82, Arg-155, His-20, Glu-21, Arg-22, His-24, Ser-25	Gln-66, Leu-17, Lys-67, Pro-12, Tyr-16, Arg-8, Ser-9, His-5, Thr-77, Leu-43, Phe-42, His-73
DAOA-125	−14.97	−27.04	13.97	7.15	−4.74	Pro-41, Leu-42, Lys-142, Gln-234, Arg-279, Thr-235, Asp-206, Thr-280, Leu-250, Asn-251, Glu-278, Ile-275, Arg-274, His-256, Ile-253, Trp-260, Lys-271, Asn-257, Glu-261	Lys-7, Glu-125, Trp-8, Thr-122, Arg-14, Tyr-17, Val-18, His-16, His116, Pro-97, Arg-100, Arg-94, Gln-96, Asp-93, Ala-90, Ser-91, Lys-92
DAOA-126	−22.87	−31.90	21.72	4.23	−3.91	Thr-269, Arg-120, Pro-268, Glu-267, Leu-266, Arg-265, Met-124, Glu-121, Asp-123, Thr-118, Pro-119, Phe-125, Leu-122, Pro-126, Gly-129	Val-85, Gln-78, Met-72, Ser-86, Gln-74, Arg-75, Tyr-87, Pro-89, Glu-71, Arg-63, Arg-64, Gly-60, Thr-56, Glu-53, Arg-57, Leu-88
DAOA-153	−29.01	−31.15	12.88	1.02	−3.25	Glu-220, Arg-221, Gly-222, Pro-219, Ile-223, His-217, Glu-100, Asn-60, Ala-101, Ile-102, Ser-57, Pro-59, Asp-58, Pro-103, Pro-62, Pro-105, Asp-104, Ser-106	Lys-58, Lys-62, Arg-57, Trp-61, His-65, Pro-83, Gln-78, Gly-68, Glu-71, Arg-75, Arg-79, Tyr-24, Lys-22, Gly-21