Investigation of the «Structure-antimicrobial acvity» relationship using molecular docking in the series of substituted amides and hydrazides of n-aroyl-5-bromo (5-chloro) anthranilic acids

Author(s):  K.V. Andryukov, candidate of Sciences, associate Professor, Perm state pharmaceutical Academy, Perm, Russia, k_andrukov@mail.ru

L.M. Korkodinova, Dr., Prof., Perm state pharmaceutical Academy, Perm, Russia

Issue:  Volume 41, № 3

Rubric:  Pharmaceutical Sciences

Annotation:  The aim of the study is to study the relationship «structure-antimicrobial activity» with Escherichia coli (E. Coli) using molecular docking in the series of substituted amides and hydrazides of N-aroyl 5-bromo (5-chloro) anthranilic acids. The structures of 15 investigated compounds were constructed and their values of the ionization and lipophilicity constants were theoretically found. Molecular docking of the MurB enzyme (E. Coli) was performed. The dependence of antimicrobial activity on theoretically calculated physico-chemical properties and scoring functions (binding energy (Be (minBe)), intermolecular energy (Ime (minBe)), inhibition constant (Ki (minΔA))) was studied. Two correlation equations were obtained, linking antimicrobial activity with the calculated parameters

Keywords:  anthranilic acid, antimicrobial activity, structure-activity, molecular docking

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