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

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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:http://tips.sums.ac.ir/index.php/TiPS/article/view/48/58

Internet

http://tips.sums.ac.ir/index.php/TiPS/article/view/48/58

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