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

T. N. Lohith, Lalit Kumar, Ruchi Verma

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)1899-1904
Number of pages6
JournalResearch Journal of Pharmacy and Technology
Volume13
Issue number4
DOIs
Publication statusPublished - 04-2020

All Science Journal Classification (ASJC) codes

  • Pharmacology, Toxicology and Pharmaceutics (miscellaneous)
  • Pharmacology (medical)

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