Version 1
: Received: 28 February 2018 / Approved: 1 March 2018 / Online: 1 March 2018 (04:58:58 CET)
How to cite:
Suleiman, M.M.; Alferova, D.A.; Druhovina, V.V.; Sergienko, O.M.; Kobzar, N.P.; Kiz, O.V. The Docking Studies of New Derivatives of N-Phenylanthranilic Acids as Inhibitors of Microsomal Prostaglandin E Synthase-1 (mPGES-1). Preprints2018, 2018030003. https://doi.org/10.20944/preprints201803.0003.v1
Suleiman, M.M.; Alferova, D.A.; Druhovina, V.V.; Sergienko, O.M.; Kobzar, N.P.; Kiz, O.V. The Docking Studies of New Derivatives of N-Phenylanthranilic Acids as Inhibitors of Microsomal Prostaglandin E Synthase-1 (mPGES-1). Preprints 2018, 2018030003. https://doi.org/10.20944/preprints201803.0003.v1
Suleiman, M.M.; Alferova, D.A.; Druhovina, V.V.; Sergienko, O.M.; Kobzar, N.P.; Kiz, O.V. The Docking Studies of New Derivatives of N-Phenylanthranilic Acids as Inhibitors of Microsomal Prostaglandin E Synthase-1 (mPGES-1). Preprints2018, 2018030003. https://doi.org/10.20944/preprints201803.0003.v1
APA Style
Suleiman, M.M., Alferova, D.A., Druhovina, V.V., Sergienko, O.M., Kobzar, N.P., & Kiz, O.V. (2018). The Docking Studies of New Derivatives of N-Phenylanthranilic Acids as Inhibitors of Microsomal Prostaglandin E Synthase-1 (mPGES-1). Preprints. https://doi.org/10.20944/preprints201803.0003.v1
Chicago/Turabian Style
Suleiman, M.M., Natalya P. Kobzar and Olga V. Kiz. 2018 "The Docking Studies of New Derivatives of N-Phenylanthranilic Acids as Inhibitors of Microsomal Prostaglandin E Synthase-1 (mPGES-1)" Preprints. https://doi.org/10.20944/preprints201803.0003.v1
Abstract
The aim of the study was to determine the possibility of suppression of the prostaglandin synthesis by new derivatives of N-phenylanthranilic acids; they inhibit the activity of the microsomal prostaglandin E synthase-1 (mPGES-1) enzyme using the method of a flexible molecular docking. For the docking studies the crystallographic structural models with high resolution from Protein Data Bank were used: mPGES-1 in the complex with glutathione (pdb code 4AL0). A flexible molecular docking was carried out using the Molecular Operating Environment (MOE) software package. According to the results of the docking studies four scoring functions were calculated (Affinity dG Scoring, Alpha HB Scoring, London dG Scoring, GBVI/WSA dG Scoring). The values of the scoring functions calculated indicate the thermodynamic probability and energy favorability of forming complexes between molecules of the substances under research and the specified receptor, in which arrangement of ligands in the active site of the receptor and residues of amino acids of side chains are of similar geometry and types of binding of the known inhibitors of mPGES-1 determined on the basis of the crystallographic studies.
Keywords
derivatives of N-phenylanthranilic acids; anti-inflammatory activity; flexible molecular docking; microsomal prostaglandin E synthase-1
Subject
Chemistry and Materials Science, Medicinal Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
