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

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Pharmaceutical Chemistry Journal Aims and scope

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).

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Authors and Affiliations

  1. Perm State Pharmaceutical Academy, 2 Polevaya St., Perm, 614990, Russia

    K. V. Andryukov & L. M. Korkodinova

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  1. K. V. Andryukov
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  2. L. M. Korkodinova
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Correspondence to K. V. Andryukov.

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Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 52, No. 5, pp. 29 – 32, May, 2018.

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Andryukov, K.V., Korkodinova, L.M. Molecular-Docking Study of the Interaction of Anti-Inflammatory N-Aroyl-Substituted Halo(H)Anthranilic Acid Amides and Hydrazides with Cyclooxygenase 1. Pharm Chem J 52, 411–414 (2018). https://doi.org/10.1007/s11094-018-1832-3

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  • DOI: https://doi.org/10.1007/s11094-018-1832-3

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