Theoretical investigation of cyclooxygenase inhibition property of several non-steroidal anti-inflammatory drugs by density functional theory calculations and molecular docking studies

Theoretical investigation of cyclooxygenase inhibition property of several non-steroidal anti-inflammatory drugs by density functional theory calculations and molecular docking studies

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Understanding the geometry, electronic properties of non-steroidal anti-inflammatory drugs (NSAIDs) and the nature of their interactions with human cyclooxygenase-2 (COX-2) is important in development and design of novel NSAIDs. In this paper, B3LYP/6-311++G (d,p) level of theory was applied to asse...

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Bibliographic Details
Main Authors: Atena Najdian, Amirhossein Sakhteman, Maryam Mortazavi, Hossein Sadeghpour, Massoud Amanlou
Format: Article
Language:English
Published: Shiraz University of Medical Sciences 2015-12-01
Series:Trends in Pharmaceutical Sciences
Subjects:
cyclooxygenase-2 inhibitors
dft calculations
docking studies
homology modeling
pka
Online Access:https://tips.sums.ac.ir/article_42174_db8cf1d8ecc2d1c09e55fd757c0a290f.pdf

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https://tips.sums.ac.ir/article_42174_db8cf1d8ecc2d1c09e55fd757c0a290f.pdf

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