Quantitative structure-activity relationship study on the MMP-13 inhibitory activity of fused pyrimidine derivatives possessing a 1,2,4-Triazol-3-yl group as a ZBG

QSAR study has been carried out on the MMP-13 inhibitory activity of fused pyrimidine derivatives possessing a1,2,4-triazol-3-yl group as a ZBG in 0D- to 2D-Dragon descriptors. The derived models have revealed that number Sulfur atoms (descriptor nS), Balaban mean square distance index MSD), molecular electrotopological variation DELS), structural information content neighborhood symmetry 2nd and 3rd order (descriptors SIC2 SIC3), average valence connectivity chi-4 X4Av) addition 1st Galvez topological charge JGI1) global JGT) played pivotal role rationalization inhibition titled compounds. Atomic properties such mass volume terms atomic weighted descriptors MATS5m MATS3v, certain atom centred fragments CH2RX C-006), X--CX--X C-044), H attached heteroatom H-050) C0(sp3) with 1X next C H-052) are also predominant explain actions pyrimidines. PLS analysis corroborated dominance CP-MLR identified Applicability domain suggested model matches high-quality parameters good fitting power capability assessing external data all compounds was within applicability proposed were evaluated correctly.