In Silico Drug Design on Aspirin for Cyclooxygenase I and II, Target for Reduce the Effects of Inflammatory

Ali Kazemi Babaheydari

¹Department of Medicinal Plants, Researches Centre of Medicinal Plants and Ethno-veterinary, Islamic Azad University, Shahrekord Branch, Shahrekord, Iran

ABSTRACT: Aspirin is part of a group of medications called nonsteroidal anti-inflammatory drugs (NSAIDs), but differs from most other NSAIDs in the mechanism of action. cyclooxygenases I (COX I) is mainly found in non-inflammatory cells such as cells of the gastric while the cyclooxygenases II (COX II) are found in inflammatory cells and white blood cells. COX I inhibition of coagulation disorders in the gastrointestinal adverse effects. In this paper, we simulated the protein GROMACS force filde, AutoDock (4.2) and Hex (6.1) try to locate the structural change in aspirin. We purpose making changes in conformation of aspirin that have a greater impact on COX II. These study the five new structure aspirin for further investigation. Dynamics analysis and molecular dynamics (MD) simulation were used to simulate protein-ligand complexes for observing the interactions and protein variations. The comparative results demonstrated three software that all the designed compounds have good binding energy when compared with the binding energies of standard structures such as for docking COX II with Aspirin-S1 (- 5.59), Aspirin-S2 (-5.28), Aspirin-S3 (-3.26), Aspirin-S4 (-4.45) and Aspirin-S5 (-4.44). Among all the designed compounds, the compound COX II-Aspirin-S1 and S2 indicate more binding energy g hbond was used to analyze hydrogen bonds. The nonbonded interaction energies (Lennard-Jones (LJ) and Coulomb terms) were calculated using g energy.

KEYWORDS: AutoDock (4.2); cyclooxygenases I; cyclooxygenases II; Molecular dynamics; GROMACS force fild

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