Aim:
- To pioneer an innovative in silico exploration of Zingiber officinalis for Rheumatoid Arthritis, employing virtual screening to discern the impact of its chemical constituents on the cyclo-oxygenase receptor.
Objectives:
- To identify ligands from Zingiber officinalis that exhibit high binding affinity towards the Cyclooxygenase receptor, aiming to contribute valuable insights into potential therapeutic agents for Rheumatoid Arthritis.
- To investigate the structural and dynamic aspects of the ligand-receptor interactions, providing a comprehensive understanding of the molecular mechanisms underlying the potential therapeutic effects against Rheumatoid Arthritis.
- To explore and characterize novel chemical entities within Zingiber officinalis, uncovering previously unrecognized candidates with promising binding affinity and therapeutic potential for Rheumatoid Arthritis.
Material and Methodology: Ginger-derived ligands were prepared by retrieving smiles from Pubchem, sketching 2D structures on Chemsketch, and optimizing results with Avogadro.
COX1 and COX2 receptors, obtained from a protein data bank, were visualized in PyMol and prepared using Autodock Vina. Virtual screening in PyRx involved ligand and macromolecule conversion, grid selection, and Molinspiration for property calculation, including acute oral toxicity prediction with Protox II.
Result and discussion: In silico studies revealed that all the synthesized molecules show good binding affinity toward the target protein ranging from −9.3 to −5.5.
Conclusion: The studies revealed that quercetin has higher binding as compared to the standard drug of rheumatoid arthritis i.e. ibuprofen. The ADME and toxicity studies also show positive results. Hence, this study has widened the scope of developing quercetin as a promising drug for rheumatoid arthritis
