Абстрактный

QSAR Rationale of Matrix Metalloproteinase Inhibition Activity in a Class of Selective Α-Sulfone Hydroxamates

P. Singh

The matrix metalloproteinase (MMP) inhibition activity in a class of selective α-sulfone hydroxamates has been quantitatively analyzed in terms of chemometric descriptors. The statistically validated quantitative structure-activity relationship (QSAR) models provided rationales to explain the MMP-2 and MMP-13 inhibition activities of these compounds. The descriptors identified through combinatorial protocol in multiple linear regression (CP-MLR) analysis have highlighted the role of different atomic properties such as masses, polarizabilities, electronegativities and van der Waals volumes as the weighting components. Additionally, the structural information content, the topological charges, the number of total secondary and tertiary C (sp3) atoms and the functionalities R--CR--X and R--CR--X have also shown their importance for inhibition of the MMP. PLS analysis has further corroborated the dominance of the CP‐MLR identified descriptors