title: CoMFA and molecular docking studies of benzoxazoles and benzothiazoles as CYP450 1A1 inhibitors.
abstract: For better understanding of the molecular interactions of inhibitors with CYP450 1A1, a series of benzoxazoles and benzothiazoles were analyzed by comparative molecular field analysis (CoMFA) and molecular docking. Two conformer-based alignment strategies were employed to construct reliable CoMFA models. The best CoMFA model yielded a predictive correlation coefficient r(2)(pred) value of 0.809. Furthermore, a three-dimensional model of CYP450 1A1 was generated by homology modeling using CYP450 1A2 as a template, and docking of 48 CYP450 1A1 inhibitors into the putative binding sites of the CYP450 1A1 were studied. The results obtained from this study will be helpful in the design of potentially active CYP450 1A1 inhibitors.
authors.affiliation: Key Laboratory for Green Chemical Process of Ministry of Education, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Zuodaoquanlu No 366, Hongshan District, Wuhan 430073, People's Republic of China.
authors.forename: Jie
authors.initials: J
authors.lastname: Pan
authors.forename: Gen-Yan
authors.initials: GY
authors.lastname: Liu
authors.forename: Jin
authors.initials: J
authors.lastname: Cheng
authors.forename: Xin-Jie
authors.initials: XJ
authors.lastname: Chen
authors.forename: Xiu-Lian
authors.initials: XL
authors.lastname: Ju
mesh_terms: D052160:Benzothiazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D001583:Benzoxazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D003198:Computer Simulation; D019363:Cytochrome P-450 CYP1A1 / Q000037:antagonists & inhibitors*; D004791:Enzyme Inhibitors / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity
chemical_list: D052160:Benzothiazoles; D001583:Benzoxazoles; D004791:Enzyme Inhibitors; D019363:Cytochrome P-450 CYP1A1