Docking studies and anti-inflammatory activity of a prospective substance 3-monoethanolamine succinоylamido-N-(3',4'-dimethylphenyl)anthranilic acid

Abstract

The search for biologically active compounds of direct pharmacological effect, development and perfection of theoretical (in silico) research methods of mechanisms of medicinal agents‘ action, foresight of their activity, virtual design of new medicine-like substances are important courses of modern pharmaceutical chemistry development. The purpose of current work is the research on anti-inflammatory activity of a prospective substance 3-monoethanolamine succinoylamido-N-(3',4'-dimethylphenyl) anthranilic acid and determination of its probable mechanism of action using flexible molecular docking.Thus, it may be assumed that the inhibitory activity of the studied compound towards СОХ-1, СОХ-2 and mPGES-1 may be implemented by forming complexes between them, the stability of which is provided mainly due to energetically advantageous geometrical ligand position in this receptor‘s active center, formation of hydrogen bonds between them, thermodynamical probability of such binding is confirmed by negative values of scoring functions.