Molecular-Docking Study of the Interaction of Anti-Inflammatory N-Aroyl-Substituted Halo(H)Anthranilic Acid Amides and Hydrazides with Cyclooxygenase 1
- Autores: Andryukov K.1, Korkodinova L.1
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Afiliações:
- Perm State Pharmaceutical Academy
- Edição: Volume 52, Nº 5 (2018)
- Páginas: 411-414
- Seção: Article
- URL: https://journals.rcsi.science/0091-150X/article/view/245219
- DOI: https://doi.org/10.1007/s11094-018-1832-3
- ID: 245219
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Resumo
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 (BeCOX1, ImeCOX1, KiCOX1) and lipophilicity constant (log Pcalc) is studied. The optimal regression equations for discovering biologically active compounds were AIAcalc = –42.1907 – 1.1029·BeCOX1–7.9806·ImeCOX1 + 8.7036·log Pcalc (R = 0.902, F = 26.32, S = 8.14, N = 22, \( {Q}_{\mathrm{LOO}}^2 \) = 0.73). The predicted AIAcalc values were checked for six compounds and were found to be related to the experimental AIAexp values (R = 0.909).
Sobre autores
K. Andryukov
Perm State Pharmaceutical Academy
Autor responsável pela correspondência
Email: k_andrukov@mail.ru
Rússia, 2 Polevaya St., Perm, 614990
L. Korkodinova
Perm State Pharmaceutical Academy
Email: k_andrukov@mail.ru
Rússia, 2 Polevaya St., Perm, 614990