Identification of leads for antiproliferative activity on MDA-MB-435 human breast cancer cells through pharmacophore and CYP1A1-mediated metabolism
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- 作者：Prajwal P. Nandekara ; Kailas Khomaneb ; Vikas Chaudharyc ; Vijay P. Rathoda ; Roshan M. Borkard ; Murali Mohan Bhandid ; R. Srinivasd ; Abhay T. Sangamwarb ; abhays@niper.ac.in" class="auth_mail" title="E-mail the corresponding author ; Sankar K. Guchhaitc ; Arvind K. Bansalb
- 关键词：CYP1A1 ; Metabolism based virtual screening ; Pharmacophore mapping ; EROD assay ; Molecular docking ; Molecular dynamics ; Rational design
- 刊名：European Journal of Medicinal Chemistry
- 出版年：2016
- 出版时间：10 June 2016
- 年：2016
- 卷：115
- 期：Complete
- 页码：82-93
- 全文大小：3919 K
文摘
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CYP1A1 is a potential target for anticancer drug development.
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Compounds, ZINC33468944 and ZINC32101539, showed potential antitumor activity.
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The antitumor activity of <0.1 μM was obtained against MDA-MB-435 cell lines.
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CYP1A1 inhibition potential and formation of N-hydroxylated metabolites is confirmed.
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The mechanism of antitumor activity is deduced via CYP1A1.