Quantitative structure-activity relationship study on the CDK2 inhibitory activity of 6-substituted 2-arylaminopurines

Abstract

QSAR study has been carried out on the CDK2 inhibitory activity of 6-substituted 2-arylaminopurines in 0D- to 2D-Dragon descriptors. The derived QSAR models have revealed that the reciprocal hyper-detour index (descriptor Rww) and path/walk 5 Randic shape index (descriptor PW5) played a pivotal role in rationalization of CDK2 inhibition activity of titled compounds. Molecular weight (MW), mean atomic volume scaled on Carbon atom (Mv) and atomic properties such as mass and atomic Sanderson electronegativity in terms of atomic properties weighted descriptors MATS1m, MATS3e, MATS4e, GATS3e and GATS8e, certain atom centred fragments such as H attached to C0(sp3) no X attached to next C (descriptor H-046),R--CH--X (descriptor C-027) and R--CX--X (descriptor C-029) are also predominant to explain CDK2 inhibition actions of 6-substituted 2-arylaminopurines. 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.