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Research Journal of Pharmacy and Technology
Year : 2020, Volume : 13, Issue : 4
First page : ( 1901) Last page : ( 1906)
Print ISSN : 0974-3618. Online ISSN : 0974-360X.
Article DOI : 10.5958/0974-360X.2020.00342.X

Design, Molecular Docking, ADME Analysis and Molecular Dynamics Studies of Novel Acetylated Schiff bases as COX-2 inhibitors

Lohith T N1, Kumar Lalit2, Verma Ruchi1,*

1Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Madhav Nagar-576104, Manipal, Udupi, Karnataka, India

2Department of Pharmaceutics, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Madhav Nagar-576104, Manipal, Udupi, Karnataka, India

*Corresponding Author E-mail: ruchi.verma@manipal.edu, ruchiverma_farma@yahoo.com

Online published on 30 April, 2020.

Abstract

Schiff base derivatives have attracted great attention in medicinal and therapeutic importance. The present research article is an attempt to design novel acetylated schiff base derivatives through computational method as potent anti-inflammatory agents. Thirteen analogues were designed which were hybrid of acetyl group, heterocyclic group and Schiff base. The compounds showed acceptable ADME properties and drug likeness properties. Compound SR-12 showed the best dock score and SR-12 complex with protein was subjected to molecular dynamics studies. The complex was found to be stable throughout simulation time period. The present work gives an insight into the further modification of these molecules, synthesis and biological evaluation of these compounds for potent anti-inflammatory activity.

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Keywords

Schiff base, morpholine, piperidine, docking.

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