BioMed Research International

Research Article

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

Table 3

The binding residues of selected drugs by utilized docking tools.


Proteins	Drugs	Binding residues (Gold)	Binding residues (AutoDock4)	Binding residues (AutoDock-Vina)

DAOA-82	Chlorpromazine	—	Ser-28, Ser-29, Val-31, Gly-32, Phe-35, Tyr-45, Glu-46, Ser-48, Asp-50, Arg-51, Arg-52	Glu-25, Ser-28, Ser-29, Val-31, Gly-32, Phe-35, Tyr-45, Ala-47, Ser-48, Asp-50, Arg-51, Arg-52
	Clozapine	Ala-47, Arg-51, Glu-56, Glu-75. Thr-79	Ser-28, Ser-29, Gly-32, Phe-35, Tyr-45, Arg-51, Arg-52	Ser-28, Val-31, Gly-32, Phe-35, Met-36, Tyr-45, Ser-48, Arg-52
	Galantamine	Arg-52, Trp-59, Trp-60	Glu-25, Ser-28, Ser-29, Gly-32, Phe-35, Tyr-45, Ser-48, Arg-51, Arg-52, Pro-54	Val-31, Gly-32, Phe-35, Met-36, Tyr-45, Glu-46, Ala-47, Ser-48, Arg-51, Arg-52
	Haloperidol	Val-14, Pro-20, Trp-59, Thr-60, Asn-62	Ser-28, Ser-29, Val-31, Gly-32, Phe-35, Tyr-45, Glu-46, Ala-47, Ser-48, Arg-51, Arg-52	Glu-25, Ser-28, Ser-29, Val-31, Gly-32, Phe-35, Tyr-45, Ser-48, Arg-51, Arg-52
	Iloperidone	Ala-47, Arg-51, Lys-74, Glu-75	Ser-9, Leu-10, Cys-11, Trp-13, Leu-43, Lys-67, Asp-68, His-73, Ile-76	Ser-28, Ser-29, Val-31, Gly-32, Phe-35, Met-36, Tyr-45, Ala-47, Ser-48, Arg-51, Arg-52
	Lamictal	Glu-69, Ser-70, Cys-71, Asn-72, Ile-76, Lys-74, Glu-75	Glu-25, Ser-28, Val-31, Gly-32, Phe-35, Tyr-45, Ala-47, Ser-48, Arg-51, Arg-52	Ser-28, Ser-29, Val-31, Gly-32, Phe-35, Tyr-45, Glu-46, Ala-47, Ser-48, Arg-51
	Memantine	Tyr-45, Glu-46, Ala-47, Arg-51, Leu-55, Glu-56, Glu-76, Thr-79	Ser-28, Val-31, Gly-32, Phe-35, Tyr-45, Glu-46, Ala-47, Ser-48, Arg-51	Ser-28, Val-31, Gly-32, Phe-35, Tyr-45, Ser-48, Arg-51, Arg-52
	Modafinil	Glu-56, Gln-69, Ser-70, Cys-71, Asn-72, Lys-74, Glu-75, Ile-76	Glu-25, Ser-28, Ser-29, Val-31, Gly-32, Tyr-45, Ser-48, Arg-51, Arg-52	Ser-28, Val-31, Gly-32, Phe-35, Ala-47, Ser-48, Lys-49, Asp-50, Arg-52

DAOA-125	Chlorpromazine	—	His-54, Lys-55, Thr-56, Met-101, Cys-104, Ser-113, Cys-114, Asn-115, His-116, Ile-119	His-54, Thr-56, Thr-59, Arg-100, Met-101, Cys-104, Ser-113, Cys-114, Asn-115, His-116, Ile-119
	Clozapine	Ile-5, Trp-8, His-9, Asn-35, Gln-36, Trp-37, Asn-38, Lys-41, Phe-53	His-54, Lys-55, Thr-56, Arg-100, Met-101, Cys-104, Ser-113, Cys-114	Asp-46, Ser-47, Glu-50, Phe-85, Leu-86, Ala-87, Tyr-88
	Galantamine	Lys-55, Thr-56, Thr-59, Leu-67, Ser-71, Arg-100, Met-101, Cys-104, Ile-119	His-54, Lys-55, Thr-56, Met-101, Cys-104, Ser-113, Cys-114, Asn-115, His-116, Ile-119	His-54, Lys-55, Thr-56, Thr-59, Arg-100, Met-101, Cys-114, His-116, Ile-119
	Haloperidol	Val-18, His-54, Lys-55, Thr-59, Arg-94, Pro-97, Met-101, Ile-119	Lys-55, Thr-56, Thr-59, Leu-67, Ser-71, Arg-100, Met-101, Cys-104, Ile-119	Thr-59, Leu-67, Glu-68, Ser-71, Ser-72, Gly-75, Lys-76, Met-79, Met-101, Cys-104, Asn-105, Tyr-106, His-116, Ile-119
	Iloperidone	Leu-9, Val-18, Gly-20, His-54, Lys-55, Thr-56 Met-101, Cys-104, Ile-119, Lys-123	His-54, Lys-55, Thr-56, Thr-59, Leu-67, Pro-97, Arg-100, Met-101, Cys-104, Ser-113, Ile-119	His-54, Lys-55, Thr-56, Thr-59, Pro-97, Met-101, Cys-114, His-116, Ile-119
	Lamictal	His-54, Lys-55, Thr-56, Tyr-83, Met-101, His-116, Ile-119	Arg-100, Met-101, Ser-113, Cys-114, Asn-115, His-116, Ile-119	Leu-25, Gln-29, Thr-33, Asn-35, Asn-38, Met-39, Glu-69, Val-70, His-73
	Memantine	Gly-20, Ser-21, His-54, Thr-56, Ile-119, Ser-121	Lys-55, Thr-59, Leu-67, Ser-71, Val-74, Gly-75, Phe-78, Met-101, Cys-104, Asn-105, Tyr-106	Leu-25, Gln-29, Asn-38, Met-39, Trp-57, Val-70, His-73
	Modafinil	His-54, Lys-55, Thr-56, Thr-59, Tyr-83, Pro-97, Met-101, His116, Ile-119	His-54, Lys-55, Thr-56, Thr-59, Met-101, His-116, Ile-119,	Lys-55, Thr-59, Leu-67, Ser-71, Met-101, Cys-104, Asn-107, Gln-109, Cys-114, His-116, Ile-119

DAOA-126	Chlorpromazine	Phe-25, Gly-27, Phe-28, Arg-30, Ser-31, Val-35, Val-55, Thr-56, Glu-59, Arg-63, Leu-70, Gln-74, Leu-88	Phe-25, Phe-28, Arg-30, Ser-31, Thr-48, Val-55, Thr-56, Glu-59, Arg-63, Gln-74, Val-85, Leu-88	Phe-25, Phe-28, Arg-30, Ser-31, Thr-48, Arg-52, Thr-56, Glu-59, Arg-63, Gln-74, Leu-88, Pro-89
	Clozapine	Gly-27, Phe-28, Gln-29, Arg-30, Val-55, Thr-56, Glu-59, Arg-63, Gln-74, Gln-78, Val-85, Leu-88	Phe-14, Phe-25, Phe-28, Ser-31, Thr-56, Glu-59, Arg-63, Gln-74, Val-85, Leu-88	Leu-41, Asn-42, Gln-90, Pro-91, Tyr-92, Ala-93, Glu-125
	Galantamine	Val-55, Thr-56, Glu-59, Arg-63, Glu-71, Gln-74, Glu-75, Val-85, Leu-88	Phe-14, Phe-25, Ile-26, Gly-27, Phe-28, Arg-30, Ser-31, Glu-59, Arg-63, Gln-74, Val-85, Leu-88	Leu-5, Leu-41, Asn-42, Tyr-92, Phe-119, Asp-123, Thr-124, Glu-125, Ala-126
	Haloperidol	Phe-25, Gly-27, Phe-28, Arg-30, Ser-31, Thr-48, Arg-52, Thr-56, Glu-59, Arg-63, Gln-74, Leu-88	Phe-25, Ile-26, Phe-28, Arg-30, Ser-31, Thr-48, Arg-52, Thr-56, Glu-59, Arg-63, Gln-74, Val-85, Ser-86, Thr-87, Leu-88, Pro-89	Met-1, Leu-5, Leu-41, Asn-42, Tyr-92, Ala-93, Glu-94, Phe-119, Met-120, Asp-123, Thr-124, Glu-125, Ala-126
	Iloperidone	Phe-25, Gly-27, Phe-28, Gln-29, Arg-30, Thr-48, Arg-52, Val-55, Thr-56, Glu-59, Gln-74, Val-85, Leu-88, Tyr-92, His-95, Ser-96, Ile-99, Phe-115	Gly-27, Phe-28, Arg-30, Thr-56, Glu-59, Arg-63, Gln-74, Gln-78, Val-85, Ser-86, Leu-88, Ile-99	Asn-42, Pro-89, Gln-90, Pro-91, Tyr-92, Ala-93, Phe-119, Asp-123, Thr-124, Glu-125, Ala-126
	Lamictal	Phe-14, Phe-25, Ile-26, Gly-27, Phe-28, Gln-29, Arg-30, Ser-31, Thr-48, Glu-59, Arg-63, Gln-74	Phe-14, Phe-25, Phe-28, Arg-30, Ser-31, Gln-74, Val-85, Leu-88	Leu-5, Leu-41, Asn-42, Tyr-92, Phe-119, Thr-124, Glu-125, Ala-126
	Memantine	Met-1, Gln-29, Leu-41, Asn-42, Tyr-92, Phe-119, Asp-123, Thr-124, Glu-125, Ala-126	Phe-25, Gly-27, Phe-28, Gln-29, Arg-30, Ser-31, Glu-59, Gln-74, Leu-88	Met-1, Leu-5, Gln-29, Leu-41, Asn-42, Tyr-92, Phe-119, Asp-123, Thr-124, Glu-125, Ala-126
	Modafinil	Phe-14, Phe-25, Ile-16, Gly-27, Phe-28, Arg-30, Ser-31, Thr-48, Glu-59, Leu-70, Leu-88	Phe-28, Arg-30, Ser-31, Thr-56, Glu-59, Arg-63, Gln-74, Val-85, Leu-88	Leu-5, Gln-29, Leu-41, Asn-42, Ala-45, Pro-91, Tyr-92, Phe-119, Asp-123, Thr-124, Glu-125, Ala-126

DAOA-153	Chlorpromazine	Leu-33, Leu-34, Ser-37, Leu-95, Val-98, Ser-99, Val-102, Tyr-111, Leu-114, Asn-133, Ile-147	Leu-33, Ser-37, Glu-38, Leu-41, Asn-42, Pro-91, Leu-95, Try-130, Lys-138, Asp-139, His-144	Thr-48, Ser-99, Val-102, Gly-103, Lys-104, Leu-114, Glu-117, Ala-118, Ser-119, Gln-124, Ala-152
	Clozapine	Leu-33, Leu-34, Leu-95, Val-98, Ser-99, Val-102, Gly-103, Tyr-111, Leu-114, Tyr-116, Gln-124, Met-129, Trp-130, Asn-133, Ile-147	Leu-34, Leu-95, Val-98, Ser-99, Val-102, Tyr-111, Leu-114, Tyr-116, Gln-124, Met-129, Try-130, Asn-133, Ile-147, Thr-148	Ser-99, Val-102, Gly-103, Leu-114, Tyr-116, Glu-117, Ala-118, Ser-119, Gln-124, Thr-148, Ala-152
	Galantamine	Leu-34, Leu-95, Ser-99, Val-102, Gly-103, Leu-114, Tyr-116, Gln-124, Met-129, Asn-133, Ile-147, Thr-148	Val-98, Ser-99, Val-102, Gly-103, Leu-114, Gln-124, Met-129, Ile-147, Thr-148	Ser-99, Gly-103, Glu-117, Ala-118, Ser-119, Gln-124, Thr-148, Ala-152
	Haloperidol	Leu-33, Leu-34, Ser-37, Ser-40, Leu-41, Ile-44, Leu-95, Val-98, Ser-99, Val-102, Tyr-111, Leu-114, Gln-124, Asn-133, Ile-147, Thr-148	Leu-34, Val-98, Ser-99, Val-102, Gly-103, Tyr-111, Leu-114, Ser-119, Asn-133, Ile-147, Thr-148, Ala-152	Val-102, Gly-103, Lys-104, Glu-117, Ala-118, Ser-119, Gln-124, Thr-148, Ala-152, Glu-153
	Iloperidone	Phe-25, Leu-33, Leu-34, Leu-41, Leu-95, Val-98, Ser-99, Val-102, Gly-103, Tyr-111, Leu-114, Glu-117, Gln-124, Asn-133, Ile-147, Thr-148	Leu-33, Leu-34, Ser-37, Glu-38, Ser-40, Leu-41, Leu-95, Val-98, Ser-99, Val-102, Leu-114, Gln-124, Met-129, Ile-147, Thr-148	Ser-99, Gly-103, Lys-104, Leu-114, Tyr-116, Glu-117, Ala-118, Ser-119, Thr-148, Thr-150, Ala-152
	Lamictal	Ser-99, Val-102, Gly-103, Leu-114, Glu-117, Ala-118, Gln-124, Ile-147, Thr-148	Ser-99, Val-102, Gly-103, Leu-114, Tyr-116, Ala-118, Ile-147, Thr-148	Ser-99, Val-102, Gly-103, Leu-114, Glu-117, Ala-118, Ser-119, Gln-124, Ile-147, Thr-148
	Memantine	Leu-33, Leu-34, Leu-95, Val-98, Ser-99, Val-102, Tyr-111, Leu-114, Asn-133, Ile-147	Ser-99, Ser-100, Gly-103, Leu-114, Tyr-116, Ala-118, Gln-124, Ile-147, Thr-148	Ser-99, Ser-100, Leu-114, Tyr-116, Glu-117, Ala-118, Gln-124, Ile-147, Thr-148, Ala-152
	Modafinil	Phe-25, Leu-33, Leu-34, Ser-37, Leu-41, Leu-95, Val-98, Ser-99, Val-102, Tyr-111, Leu-114, Asn-133, Ile-147	Ser-99, Ser-100, Leu-114, Tyr-116, Glu-117, Ala-118, Ser-119, Gln-124, Ile-147, Thr-148, Ser-149	Gly-7, Phe-28, Gln-29, Arg-109, Asn-110, Glu-112, Phe-113, Cys-132

The empty fields are due to the limitation of utilized parameters and software did not run the specific analyses.