Abstract

Jahan Afsar, Sharma Brij Kishore* and Meena Dinesh Kumar

ABSTRACT

QSAR study has been carried out on the MMP-3 inhibitory activity of ?-spiropiperidine hydroxamates in 0D- to 2D-Dragon descriptors. The derived QSAR models have revealed that the Balaban mean square distance index (descriptor MSD), path/walk 5 -Randic shape index (descriptor PW5), information content indices of 2nd order neighborhood symmetry (descriptors IC2 and SIC2) in addition to 5th order Galvez topological charge indices (descriptors GGI5 and JGI5) played a pivotal role in rationalization of MMP-3 inhibition activity of titled compounds. Atomic properties such as mass, volume and electronegativity in terms of atomic properties weighted descriptors MATS6m, MATS3e, GATS1p, GATS3p, BELm2, BELv7 and Sv are also predominant to explain MMP-3 inhibition actions of ?-spiropiperidine hydroxamates. PLS analysis has also corroborated the dominance of CP-MLR identified descriptors. Applicability domain analysis revealed that the suggested model matches the high quality parameters with good fitting power and the capability of assessing external data and all of the compounds was within the applicability domain of the proposed model and were evaluated correctly.