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COX-2 as a therapeutic target: A computational approach to indole alkaloids for analgesic design

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Title COX-2 as a therapeutic target: A computational approach to indole alkaloids for analgesic design
 
Creator Jain, Swati
Singh, Sukhwant
 
Subject Molecular docking
COX-2 interaction
Hydrogen bonding
Van der Waals forces
Anti-inflammatory agents
 
Description 770-774
Medicinal plants provide natural compounds that aid in biological processes, including the treatment of inflammation-related disorders. These have been connected to a direct inhibitory binding mechanism, particularly on the COX-2 protein. The present work describes an in silico analysis of chosen alkaloids for COX-2. The goal is to analyze the structural and conformational characteristics of these selected indole alkaloids to determine its inhibitory properties and demonstrate its binding manner in the COX-2 active site. The compounds exhibit distinct interactions, involving both hydrogen bonding and van der Waals forces, with specific amino acid residues within the COX-2 binding site. Trigonoliimine C forms hydrogen bonds with Met 522 and Val 523, accompanied by van der Waals interactions with key residues such as Val 116 and
Trp 387. Trigonoliimine A demonstrates hydrogen bonding with Tyr 355 and van der Waals interactions with Pro 84 and Phe 518. Flinderole C engages in hydrogen bonding with Phe 381 and Ser 353, coupled with van der Waals interactions with Val 89 and Tyr 385. Ramiflorine B exhibits hydrogen bonding with Tyr 355 and van der Waals interactions with Thr 85 and Ser 530. Ramiflorine A, forming hydrogen bonds with Tyr 355 and engaging in van der Waals interactions with Pro 84 and Phe 518, showcases a remarkable specificity in molecular recognition. These findings provide valuable insights into the potential therapeutic applications of these compounds, offering a foundation for further experimental validations and the development of novel anti-inflammatory agents targeting COX-2.
 
Date 2024-08-21T05:30:56Z
2024-08-21T05:30:56Z
2024-08
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64420
https://doi.org/10.56042/ijc.v63i8.8120
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(08) [August 2024]