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Insilico Studies of activities of compounds from Ricinodendron heudelotii against inflammatory and oxidant enzymes Carbonic anhydrase

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Ikezu U. J. M., Ugariogu S. N.

World News of Natural Sciences

2024

vol. 55

119-153

Medicinal plants have been acclaimed and documented over the years to play vital role in promoting human health. The study evaluated the activities of the compounds extracted from the Ricinodendron heudelotii seed against carbonic anhydrase enzyme which is responsible for inflammation and oxidation in the body. In this study, phytocompounds from the seed were extracted and characterized using gas chromatography coupled to a mass selective detector to identify the component phytochemicals responsible for its anti-oxidation and inflammatory activity. Site directed multi-ligand docking of the identified compounds was performance on Crystal structure of human Carbonic anhydrase I in complex with polmacoxib as the cocrystalline ligand with (PDB ID:5gmm). The compounds identified from GCMS results were compared with some standard anti-inflammatory and antioxidant drugs like Diclofenac, Indomethacin, Celecoxib, Naproxen and the cocrystaline ligand Polmacoxib. The docking result showed that the cocrystallized ligand have the best binding affinity of -8.5 kcal/mol followed by Naproxen (drug) -7.6 kcal/mol, phytocompound 1,2-Benzisothiazole, 3-(hexahydro-1H-azepin-1-yl)-, 1,1-dioxide and a commercial drug Celecoxib has the same affinity -7.5 kcal/mol, better than Diclofenac -7.0 kcal/mol, Indomethacin (drug) -6.7 kcal/mol, other phytocompounds like Phenol, 2-methoxy-4-(2-propenyl)-, acetate -6.4 kcal/mol, 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester -6.1 kcal/mol also showed good binding affinities with the protein showing that most of the compounds may have good anti-inflammatory and antioxidant properties there by validating the ethnomedical claims of the plant use as having anti-inflammatory potentials. The interactions of the phytocompounds with better binding affinity were visualized and their results proved that the dockings were done in the active sites with strong bonds. ADMET properties of the drugs, cocrystalline ligand and compounds with good binding affinities were carried out to check for their adsorption, distribution, metabolism, excretion and toxicity properties. The result showed that the compounds and drugs have good absorption, distribution, metabolism with the human body and are not toxic to the body. The research justifies the local claims on the use of the plant and strengthens the relevance of these compounds as promising lead candidates for the treatment of anti-inflammatory diseases.

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1 World News of Natural Sciences

1 2024

1 Ikezu U. J. M.

1 Ugariogu S. N.

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Insilico Studies of activities of compounds from Ricinodendron heudelotii against inflammatory and oxidant enzymes Carbonic anhydrase