Design, molecular docking, ADME analysis and molecular dynamics studies of novel acetylated schiff bases as COX-2 inhibitors

Lohith, TN and Kumar, Lalit and Verma, Ruchi (2020) Design, molecular docking, ADME analysis and molecular dynamics studies of novel acetylated schiff bases as COX-2 inhibitors. Research Journal of Pharmacy and Technology, 13 (4). pp. 1901-1906. ISSN 0974-3618

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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.

Item Type: Article
Uncontrolled Keywords: Schiff base; morpholine; piperidine; docking.
Subjects: Pharmacy > MCOPS Manipal > Pharmaceutical Chemistry
Pharmacy > MCOPS Manipal > Pharmaceutics
Depositing User: KMC Library
Date Deposited: 04 Jul 2020 04:06
Last Modified: 04 Jul 2020 04:06
URI: http://eprints.manipal.edu/id/eprint/155396

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