In silico research of the molecular mechanisms of the anti-inflammatory and analgesic action of 3-(carbomoylpropionylamino)-2-phenylaminobenzoic acid derivatives

Abstract

The purpose of the study is research of probable mechanisms of antiinflammatory and analgesic action of 3-(carbomoyl-propionylamino)-2phenylaminobenzoic acid derivatives on the cell and subcellular levels using the molecular docking method. Thus, the results of a flexible molecular docking of derivatives of 3(carbomoyl-propionylamino)-2-phenylaminobenzoic acids to СОХ-1, СОХ-2 and mPGES-1 indicate the possibility of forming stable complexes between them, in which for all compounds studied binding between the ligand and the receptor occurs with participation of Oxygen atoms of the carboxyl group of 2-aminobenzoic acid or Oxygen carbonyl atoms in the residues of dicarboxylic acids in the form of hydrogen, as well as -Н or - interactions involving the phenyl ring of 2(phenyl)aminobenzoic acid. The results of molecular docking have shown that the possible mechanism of anti-inflammatory activity of derivatives of 3-(carbomoyl-propionylamino)-2phenylaminobenzoic acids involves СОХ-2 inhibition. The conducted studies have revealed the leader compounds, which can be used in subsequent pharmacological studies on anti-inflammatory and analgesic activity.