Drug Design for Neuropathic Pain Regulation from Traditional Chinese Medicine

ASIAIR > College of Computer Science > Department of Biomedical informatics > Journal Article > Item 310904400/88280

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Title:	Drug Design for Neuropathic Pain Regulation from Traditional Chinese Medicine
Authors:	Weng Ieong, T;Tou, Weng Ieong;Chang, Su-Sen;Chang, Su-Sen;Cheng-Chun, L;Lee, Cheng-Chun;陳語謙
Contributors:	生物與醫學資訊學系
Keywords:	Scientific Reports
Date:	2015-01
Issue Date:	2015-03-25 07:11:16 (UTC+0)
Abstract:	FAAH-like anandamide transporter (FLAT) regulates anandamide transport for hydrolysis and may be an attractive drug target for pain regulation. We aimed to discover potential FLAT antagonists from traditional Chinese medicine (TCM) using virtual screening, ligand-based drug design and molecular dynamics simulation (MD). Guineensine and Retrofractamide A exhibited high Dock Scores in FLAT. Consensus from multiple linear regression (MLR; R(2) = 08973) and support vector machine (SVM; R(2) = 0.7988) showed similar bioactivities for Guineensine and the FAAH-1 inhibitor (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one. Contour of Guineensine to CoMFA and CoMSIA features also imply bioactivity. MD revealed shake or vibration in the secondary structure of FLAT complexed with Guineensine and (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one. Ligand movement might contribute to protein changes leading to vibration patterns. Violent vibrations leading to an overall decrease in FLAT function could be the underlying mechanism for Guineensine. Here we suggest Guineensine as a drug-like compound with potential application in relieving neuropathic pain by inhibiting FLAT.
Relation:	陳語謙;3:844.
Appears in Collections:	[Department of Biomedical informatics ] Journal Article

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