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

QSAR study has been carried out on the CDK2 inhibitory activity of 6-substituted 2-arylaminopurines in 0D- to 2D-Dragon descriptors. The derived models have revealed that reciprocal hyper-detour index (descriptor Rww) and path/walk 5 Randic shape PW5) played a pivotal role rationalization inhibition titled compounds. Molecular weight (MW), mean atomic volume scaled Carbon atom (Mv) properties such as mass Sanderson electronegativity terms weighted descriptors MATS1m, MATS3e, MATS4e, GATS3e GATS8e, certain centred fragments H attached C0(sp3) no X next C H-046),R--CH--X C-027) R--CX--X C-029) are also predominant explain actions 2-arylaminopurines. PLS analysis corroborated dominance CP-MLR identified Applicability domain suggested model matches high quality parameters with good fitting power capability assessing external data all compounds was within applicability proposed were evaluated correctly.