Molecular-Docking Study of the Interaction of Anti-Inflammatory N-Aroyl-Substituted Halo(H)Anthranilic Acid Amides and Hydrazides with Cyclooxygenase 1

详细

Molecular docking of 22 N-aroyl-substituted halo(H)anthranilic acid amides and hydrazides with cyclooxygenase 1 (COX1) is described. The dependence of anti-inflammatory activity (AIA) on scoring functions (Be_COX1, Ime_COX1, Ki_COX1) and lipophilicity constant (log P_calc) is studied. The optimal regression equations for discovering biologically active compounds were AIA_calc = –42.1907 – 1.1029·Be_COX1–7.9806·Ime_COX1 + 8.7036·log P_calc (R = 0.902, F = 26.32, S = 8.14, N = 22, \( {Q}_{\mathrm{LOO}}^2 \) = 0.73). The predicted AIA_calc values were checked for six compounds and were found to be related to the experimental AIA_exp values (R = 0.909).