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

Autor:	Ruchi Verma, T N Lohith, Lalit Kumar
Rok vydání:	2020
Předmět:	Schiff base Biology Combinatorial chemistry chemistry.chemical_compound Molecular dynamics chemistry Acetylation Docking (molecular) Morpholine Molecule Pharmacology (medical) Piperidine Pharmacology Toxicology and Pharmaceutics (miscellaneous) ADME
Zdroj:	Research Journal of Pharmacy and Technology. 13:1901
ISSN:	0974-360X 0974-3618
DOI:	10.5958/0974-360x.2020.00342.x
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::12f779f02b513db6497ba2eca10cef52 https://doi.org/10.5958/0974-360x.2020.00342.x Zobrazit plný text záznamu