SYNTHESIS, INSILICO DOCKING AND ADMET STUDIES OF ARYL ACETIC ACID DERIVATIVES AS PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE-2 INHIBITORS

  • Abirami Kandhaswamy Queen Mary's College; Madras University http://orcid.org/0000-0001-9747-1404
  • Saravanan Rangan Madras University
  • Irshad Ahmed Queen Mary's College; Madras University
  • Ks Meena Mohan Associate professor; BIIFC center; Queen Marys College

Abstract

Objectives: To study the inhibition of prostaglandin endoperoxide H synthase-2 (PHSH-2) for arylacetic acid derivatives. Methods: This study was performed to evaluate the anti-inflammatory activity of the synthesized arylacetic acid erivatives through molecular docking via Discovery Studio 4.0 and Schrodinger Software. ADMET study was conducted to find the assessment on genotoxicology.

Results: The synthesized arylacetic acid derivatives were confirmed by nuclear magnetic resonance, liquid chromatography-mass spectrometry, and purity by high-performance liquid chromatography. The synthetic pathway is economical, industrial scalability and is achieved with high yield and purity. The in silico studies identified the active pocket and compared with the standard drug.

Conclusion: Results from this work conclude that the arylacetic acid derivatives have very good inhibition and very low binding energy toward the active pocket, hence can be considered as good inhibitors of PHSH-2 on comparison with iodosuprofen. The compounds qualified Lipinski rule of five and the ADMET results were non-mutagenic and non-carcinogenic.

Keywords: Arylacetic acid, 1 phenyl glycidyl ether protein, ADMET, In silico docking, Anti-inflammatory.

Author Biographies

Abirami Kandhaswamy, Queen Mary's College; Madras University
Scientist -Research & Development , Malladi drugs and Pharmaceuticals Limited , Chennai
Saravanan Rangan, Madras University

PG research and Department of Chemistry, Presidency College

Scientist -Research & Development , Malladi drugs and Pharmaceuticals Limited , Chennai

Irshad Ahmed, Queen Mary's College; Madras University
Research scholar; Queen Mary's College; Madras University
Ks Meena Mohan, Associate professor; BIIFC center; Queen Marys College
Associate professor; BIIFC center; Queen Marys College

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Kandhaswamy, A., S. Rangan, I. Ahmed, and K. M. Mohan. “SYNTHESIS, INSILICO DOCKING AND ADMET STUDIES OF ARYL ACETIC ACID DERIVATIVES AS PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE-2 INHIBITORS”. Asian Journal of Pharmaceutical and Clinical Research, Vol. 10, no. 4, Apr. 2017, pp. 68-72, doi:10.22159/ajpcr.2017.v10i4.15287.
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