Docking and QSAR Studies of Some Flouroquinolones Derivatives

Abstract

In this study computational chemistry, drug design and docking tools were employed to discover a new class of fluoroquinolone derivatives. Fifty eight compounds were designed and made to dock into the active site of a selected receptor (4eru and 1jij); which was retrieved from protein data bank. It was found that modifications in the molecular structure of the core skeleton of fluoroquinolones structure highly affect at biological activity.It was clearly observed positions 2, 3 and 4 should not be altered as they effect directly on the basic mode of action of drug. These observations were seen in docking and QSAR derived equation. The QSAR equation was modelled from a set of experimentally active fluoroquinolones as antimicrobials. The descriptors include log P, density and refractive index.