Understanding the selectivity of nonsteroidal anti-inflammatory drugs for cyclooxygenases using quantum crystallography and electrostatic interaction energy

Understanding the selectivity of nonsteroidal anti-inflammatory drugs for cyclooxygenases using quantum crystallography and electrostatic interaction energy

Quantum crystallography methods have been employed to investigate complex formation between nonsteroidal anti-inflammatory drugs (NSAIDs) and cyclooxygenase (COX) enzymes, with particular focus on the COX-1 and COX-2 isoforms. This study analyzed the electrostatic interaction energies of selected NS...

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Bibliographic Details
Main Authors: S. Pawlędzio, M. Ziemniak, X. Wang, K. Woźniak, M. Malinska
Format: Article
Language:English
Published: International Union of Crystallography 2025-03-01
Series:IUCrJ
Subjects:
multipole model
nsaids
ibuprofen
flurbiprofen
meloxicam
celecoxib
protein crystallography
exact potential/multipole model
epmm
Online Access:https://journals.iucr.org/paper?S2052252525000053
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