Generic placeholder image

Letters in Drug Design & Discovery


ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Pharmacophore Searching of Benzofuran Derivatives for Selective CYP19 Aromatase Inhibition

Author(s): Shuchi Nagar, Md Ataul Islam, Suvadra Das, Arup Mukherjee and Achintya Saha

Volume 6, Issue 1, 2009

Page: [38 - 45] Pages: 8

DOI: 10.2174/157018009787158607

Price: $65


The cytochrome-P450 (CYP) complex aromatase is the rate-limiting step in the production of endogenous estrogen. This synthesis can be controlled with aromatase inhibitor (AI). Different types of AIs are under extensive study for use in the treatment of advanced breast cancer in postmenopausal patients. In view of such significance, the present study explored the pharmacophores of benzofuran derivatives containing pyridine, imidazole and triazole substituents for inhibiting selective aromatase enzyme, CYP19 activity. Implementing classical QSAR (R2=0.858, Q2=0.737, s=0.349, R2 test=0.839) and space modeling (R2=0.908, Δ cost=179.138, rmsd=1.235, R2 test=0.867) approaches, it has been explored that molecular hydrophobicity, presence of suitable ring substituent and hydrogen bond acceptors are the crucial key features of the benzofuran scaffold for imparting CYP19 inhibitory activity. Moreover steric properties of the molecule have influence on the activity.

Keywords: Pharmacophore mapping, QSAR, Space modeling, Benzofuran derivatives, CYP19 aromatase inhibition

Rights & Permissions Print Cite
© 2024 Bentham Science Publishers | Privacy Policy