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Panichakorn Jaiyong. In silico studies of cannabinoids targeting COX-2 and CB-2 receptors: a screening of putative anti-inflammatory agents. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2022.
In silico studies of cannabinoids targeting COX-2 and CB-2 receptors: a screening of putative anti-inflammatory agents
Name: Watcharin Kumaeum
Organization :
Thammasat University. Faculty of Science and Technology
Name: Panichakorn Jaiyong
Organization :
Thammasat University. Faculty of Science and Technology
Email :
scpj@tu.ac.th
LCSH:
Cyclooxygenase 2
LCSH:
Cannabis
-- Therapeutic use
LCSH:
Anti-inflammatory agents
Abstract:
Cannabis plant contains almost a hundred of phytocannabinoids, of which the psychoactive delta-9-
tetrahydrocannabinol (Δ9-THC) and the non-intoxicating cannabidiol (CBD) are well studied analogues for medicinal
purposes. Δ9-THC acts as an agonist of cannabinoid type 1 (CB1) and type 2 (CB2) receptors while CBD is an effective antagonist/inverse agonist using in the treatment of various pathological conditions including inflammation due to its
non-psychoactive property. Anti-inflammatory effects of CBD could be mediated via either CB2 or cyclooxygenase-2
(COX-2) receptor. In this study, binding energy of selected cannabinoids was computed and compared with celecoxib, non-steroidal anti-inflammatory drugs (NSAIDs). With the augmented scheme of dispersion and hydrogen bonding corrections, the semiempirical PM6-D3H4 method can eliminate a false negative error and discriminate among the topranked
poses obtained from Autodock4. The results showed a strong binding affinity of Δ9-THC with CB1 and of phenolic analogues, i.e., CBD, cannabigerol (CBG) and cannabinol (CBN) with COX-2 and CB2. The lowest binding
energetics of COX-2/CBN and CB2/CBN complexes were respectively -37.26 and -39.63 kcal/mol. In contrast, carboxylic acid moiety of cannabinoids appeared not to be useful at the bind sites. This work could provide informative
insight into a lead identification of cannabinoids as anti-inflammatory therapeutics
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2022
Modified:
2022-11-24
Issued:
2022-11-24
บทความ/Article
application/pdf
BibliograpyCitation :
In King Mongkut's Institute of Technology Ladkrabang. Pure and Applied Chemistry International Conference (PACCON 2022) (pp.771-776). Bangkok : King Mongkut's Institute of Technology Ladkrabang
eng
©copyrights King Mongkut's University of Technology North Bangkok
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0.02196 วินาที
Watcharin Kumaeum
| Title | Contributor | Type |
|---|---|---|
| In silico studies of cannabinoids targeting COX-2 and CB-2 receptors: a screening of putative anti-inflammatory agents
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Watcharin Kumaeum;Panichakorn Jaiyong | บทความ/Article |
Panichakorn Jaiyong
| Title | Contributor | Type |
|---|---|---|
| In silico studies of cannabinoids targeting COX-2 and CB-2 receptors: a screening of putative anti-inflammatory agents
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Watcharin Kumaeum;Panichakorn Jaiyong | บทความ/Article | |
| Structure-activity relationships of cannabinoid-based inhibitors against COX-2 : molecular modelling study
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Saw Simeon;Panichakorn Jaiyong;Nathjanan Jongkon | บทความ/Article |