Background & Aims
A potential remedy in the form of Cannabidiol (CBD) Nano has garnered interest amongst researchers, healthcare professionals, and the general public. CBD, a non-psychoactive component derived from the Cannabis plant, is lauded for its potential therapeutic properties, particularly in pain management. The introduction of nanotechnology in the delivery of CBD (commonly referred to as CBD Nano) is revolutionizing its efficiency. Its importance lies in its enhanced bioavailability resulting from the nano-sized particles, enabling faster absorption and more effective interaction with the body’s endocannabinoid system. With traditional oral CBD having a bioavailability of around 6%, compared to Nano CBD’s potential of 80% to 100%, it offers an increased potential for lower back pain prevalent in Office Syndrome. The objective of this study was to find binding conformations between compounds from CBD Nano and and cyclooxygenase-2 enzyme by using ArgusLab 4.0.1 program as docking engine.
Methods
Molecular docking is a computational procedure used to predict the binding conformation of a ligand, like CBD Nano, within a specific targeted protein, such as cyclooxygenase-2 (COX-2) enzymes. ArgusLab 4.0.1 is a popular, freely licensed molecular modeling software that can be employed in these investigation.
1)Preparation of the molecular structures
2)Defining the active site: The active site in the COX-2 enzyme where the interaction with CBD Nano is hypothesized to take place needs to be specified
3)Docking procedures: The ‘Docking’ option is selected, setting CBD Nano as the ‘ligand’, COX-2 as the ‘macromolecule’.
4) Result analysis: The software will generate different conformations of CBD Nano within the COX-2 structure.
Results
It was found that these 6 compounds were located in the active site
surrounding with TYR2038, ARG1773, ARG2166, VAL2176, VAL2002, SER2006, PHE2034, ALA2180, LEU2005, TRP2040, HIS1743 and TYR2008 All of 6 compounds conformations were located close to VAL2176 and ARG2166 a Side pocket of COX-2. These compounds were superimposed with NSAID SC-558, an excellent anti-inflammatory compound, for conformation alignment. Allcompounds conformations show good alignment with SC-558 with means they can inhibit the substrate to reach the enzyme Side pocket.
Conclusions
It was found that these 6 compounds were located in the active site
surrounding with TYR2038, ARG1773, ARG2166, VAL2176, VAL2002, SER2006, PHE2034, ALA2180, LEU2005, TRP2040, HIS1743 and TYR2008 All of 6 compounds conformations were located close to VAL2176 and ARG2166 a Side pocket of COX-2. These compounds were superimposed with NSAID SC-558, an excellent anti-inflammatory compound, for conformation alignment. Allcompounds conformations show good alignment with SC-558 with means they can inhibit the substrate to reach the enzyme Side pocket.
References
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Presenting Author
Sarocha Sirawitchayakul
Poster Authors
Sarocha Sirawitchayakul
Ph.D
Chulalongkorn University
Lead Author
Topics
- Specific Pain Conditions/Pain in Specific Populations: Low Back Pain