Structure-activity relationships of cannabinoid-based inhibitors against COX-2 : molecular modelling study

Name: Saw Simeon

Organization : Ministry of Science and Technology. Thailand Center of Excellence for Life Sciences (Public Organization)

Name: Panichakorn Jaiyong

Organization : Thammasat University. Faculty of Science and Technology

Name: Nathjanan Jongkon

Organization : King Mongkut's University of Technology North Bangkok. College of Industrial Technology

Email : nathjanan.j@cit.kmutnb.ac.th

ThaSH: Cyclooxygenase 2

ThaSH: Cannabinoids

ThaSH: Structure-activity relationships (Biochemistry)

ThaSH: Molecules -- Models

Abstract: Cyclooxygenase-2 (COX-2) is an enzyme responsible for the production of inflammatory mediators such as prostaglandins (PG) and their metabolites. In this study, structure-based molecular modelling and molecular docking studies were employed to facilitate rational structure optimization of COX-2 inhibitors. A series of 19 cannabinoid (3,4-dihydro-2H-1-benzopyran-5-ol) derivatives were studied and the interactions within the COX-2 binding site were analysed using a molecular docking model. In the validation process, the result showed that the experimental pose of SC-558, the reference ligand, can be computationally reproduced with the root-mean-square distance (RMSD) value of 0.57 A. According to the docking results, the cannabinoid of CHEMBL3290053 showed the lowest estimated binding energy of -10.90 kcal/mol compared to that of -11.24 kcal/mol for the SC-558. The estimated binding energy obtained from AutoDock was also compared with the ChemPLP and GOLD fitness scores from GOLD program. The results are in good agreement with the R2 of 0.6. This analysis provides informative insights into the cannabinoid/COX-2 complexes, which can aid in better understanding how cannabinoids interact with the inflammatory receptor.

King Mongkut's University of Technology North Bangkok. Central Library

Address: BANGKOK

Email: library@kmutnb.ac.th

Created: 2020

Modified: 2023-12-20

Issued: 2023-12-20

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BibliograpyCitation : In the Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn in association, Thammasat University Faculty of Science and Technology. The Pure and Applied Chemistry International Conference 2020 (PACCON 2020) (CB123-131). Bangkok : Thammasat University

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