Abstract

LEAD OPTIMIZATION STUDIES ON NOVEL THIAZOLE DERIVATIVES AS CYP-450 INHIBITOR BY USING IN-SILICO MODULATION

Ajeet Kumar* and Himanshu Joshi

ABSTRACT

The In-silico studies considered as complementary to in vivo and in vitro biological studies are performed by using a computer and are playing increase larger and more important role in drug discovery and development. We describe here in In-silico study of various hypothetical Thiazole and their interactions with CYP450 enzymes by computational methods including chem draw ultra, Avogadro and ochem database software methods. We worked on a chemical reaction scheme of Thiazole and we prepared different 20 Thiazole derivatives. The CYP450 super family of heme enzymes plays an important role in the metabolism of a large number of endogenous and exogenous compounds including most of the drugs currently on the market. Comprehensive studies of the quantum approaches on the Thiazole derivatives like TD1, and TD18 was found to be CYP450 enzymes inhibitors interactions. The quantum approaches by lead optimization will require further studies; the data reported in this work may be helpful guide for medicinal chemist who is working in this area.

Keywords: In-silico, Thiazole, CYP450 inhibitor.