Azole compounds designed by molecular modelling show antifungal activity as predicted

Abstract

Rational approaches involving drug discovery technologies such as computational and combinatorial chemistry and high throughput screening have been useful tools to design and discover new drugs more efficiently. The interplay among structure-activity relationships, computer modelling, chemical synthesis and pharmacological testing can lead to better

products for a particular therapeutic purpose. The work presented in this paper reports an example of successful application of computer-aided drug design method to find new azole antifungal agents. The designed compounds have been synthesized in the laboratory and tested for anti fungal activity against <i>Candida albicans </i>ATCC 24433 <i>in vitro. </i>Two compounds exhibit good activity <i>in vitro, </i>which can be optimized for better activity.