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

K. V. Andryukov; L. M. Korkodinova

doi:10.1007/s11094-018-1832-3

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

Authors: Andryukov K.V.¹, Korkodinova L.M.¹
Affiliations:
1. Perm State Pharmaceutical Academy
Issue: Vol 52, No 5 (2018)
Pages: 411-414
Section: 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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Abstract
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Abstract

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).

Keywords

anthranilic acid, molecular docking, docking energy, lipophilicity constant (log P), anti-inflammatory activity

About the authors

K. V. Andryukov

Perm State Pharmaceutical Academy

Author for correspondence.
Email: k_andrukov@mail.ru
Russian Federation, 2 Polevaya St., Perm, 614990

L. M. Korkodinova