Exploring the Potential of Molecular Modeling in Developing Anti-Inflammatory Agents from Nano CBD using ArgusLab

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Sarocha Sirawitchayakul, Amornpun Sereemaspun, Untiwa Ounthaisong, Pasakorn Sirawitchayakul

Abstract

The aim of this research was to identify the binding arrangements between compounds derived from nano lipid particles and cannabidiol, as well as the cyclooxygenase-2 (COX-2) enzyme. To achieve this, the ArgusLab 4.0.1 program was utilized as the docking engine, facilitating the exploration of potential binding conformations. This study was to investigate the binding mechanisms and conformations of compounds with the cyclooxygenase-2 (COX-2) enzyme. The research process began by creating a 2D structure of the compound using ChemSketch, which was then converted into a 3D structure through energy minimization using the Avogadro program. The structure of the COX-2 enzyme was obtained from the Brookhaven Protein Data Bank. The compounds and enzyme were subjected to ArgusLab 4.0.1 for docking experiment. The lowest energy binding with an appropriate structure comparing with NSAID SC-558 was selected for each run. The binding of these substances to COX-2 was analyzed using the ArgusLab program. The findings revealed that both Cannabidiol and Phosphatidylcholine (PC) exhibited selective COX-2 inhibitory activity, with Binding Energy values of -13.71 and -14.75 kilocalories/mol, respectively. These results were then used to explore the relationship between Binding Energy and IC50 values for both substances. The analysis showed a correlation coefficient (r) of 0.753135, indicating that the simulated binding interaction aligns with the inhibitory effect on COX-2. This simulation approach proves valuable in studying the mechanism of action of Cannabidiol and Phosphatidylcholine (PC).

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