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- Title
Profens: A comparative molecular docking study into cyclooxygenase-1/2.
- Authors
Almalki, Faisal A.; Gouda, Ahmed M.; Ali, Mohammad Hamed Bin; Almehmadi, Osama Mohammed
- Abstract
Up to date, non-selective cyclooxygenases (COXs) inhibitors are among the most widely used analgesic anti-inflammatory agents. Profens are one of the commonly used nonsteroidal anti-inflammatory drugs (NSAIDs), which attracted the attention of many researchers all over the world. Recently, a large number of studies has focused on the modification of the chemical structure of different NSAIDs to optimize their selectivity to COX-1/2 enzyme. This optimization cannot be achieved without an understanding the binding modes of NSAIDs into the active sites of COXs. In this study, a comparative docking study was performed between the S-enantiomers of eight profen derivatives into the active sites of COX-1/2 enzymes using AutoDock4.2. Different types of binding interactions including hydrogen bonds, electrostatic, and hydrophobic interactions were identified. Moreover, binding affinities, inhibition constants, and ligand efficiency of the eight profens were evaluated. Although they did not show the highest number of hydrogen bonds, tiaprofenic acid and ketoprofen displayed the highest binding affinity for COX-1 (ΔGb= 0.06919 kcal/mol) and COX-2 (ΔGb = 0.6293 kcal/mol), respectively. Accordingly, no direct relationship between a number of hydrogen bonds and the binding affinity of the tested profens was observed. On the other hand, a variable number of hydrophobic interactions was observed between different profens and COXs. These results suggested that the hydrophobic interactions could compensate for the fewer number of hydrogen bonds and can be used to improve binding affinity to COX-1 or COX-2.
- Subjects
ANTI-inflammatory agents; MOLECULAR docking; NONSTEROIDAL anti-inflammatory agents; HYDROPHOBIC interactions; CYCLOOXYGENASES
- Publication
Drug Invention Today, 2019, Vol 11, Issue 2, p480
- ISSN
0975-7619
- Publication type
Article