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Chemogenomics knowledgebased polypharmacology analyses of drug abuse related G-protein coupled receptors and their ligands

Xie, XQ and Wang, L and Liu, H and Ouyang, Q and Fang, C and Su, W (2014) Chemogenomics knowledgebased polypharmacology analyses of drug abuse related G-protein coupled receptors and their ligands. Frontiers in Pharmacology, 5 FEB.

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Abstract

Drug abuse (DA) and addiction is a complex illness, broadly viewed as a neurobiological impairment with genetic and environmental factors that influence its development and manifestation. Abused substances can disrupt the activity of neurons by interacting with many proteins, particularly G-protein coupled receptors (GPCRs). A few medicines that target the central nervous system (CNS) can also modulate DA related proteins, such as GPCRs, which can act in conjunction with the controlled psychoactive substance(s) and increase side effects. To fully explore the molecular interaction networks that underlie DA and to effectively modulate the GPCRs in these networks with small molecules for DA treatment, we built a drug-abuse domain specific chemogenomics knowledgebase (DA-KB) to centralize the reported chemogenomics research information related to DA and CNS disorders in an effort to benefit researchers across a broad range of disciplines. We then focus on the analysis of GPCRs as many of them are closely related with DA. Their distribution in human tissues was also analyzed for the study of side effects caused by abused drugs. We further implement our computational algorithms/tools to explore DA targets, DA mechanisms and pathways involved in polydrug addiction and to explore polypharmacological effects of the GPCR ligands. Finally, the polypharmacology effects of GPCRs-targeted medicines for DA treatment were investigated and such effects can be exploited for the development of drugs with polypharmacophore for DA intervention. The chemogenomics database and the analysis tools will help us better understand the mechanism of drugs abuse and facilitate to design new medications for system pharmacotherapy of DA. © 2014 Xie, Wang, Liu, Ouyang, Fang and Su.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Xie, XQSean.Xie@pitt.eduXIX15
Wang, LLIW30@pitt.eduLIW30
Liu, H
Ouyang, Q
Fang, CCHF42@pitt.eduCHF42
Su, W
Centers: Other Centers, Institutes, Offices, or Units > Drug Discovery Institute
Date: 1 January 2014
Date Type: Publication
Journal or Publication Title: Frontiers in Pharmacology
Volume: 5 FEB
DOI or Unique Handle: 10.3389/fphar.2014.00003
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
School of Medicine > Computational and Systems Biology
School of Pharmacy > Pharmaceutical Sciences
Refereed: Yes
Date Deposited: 05 May 2015 15:49
Last Modified: 13 Apr 2020 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/24872

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