ANTIMALARIAL AND ANTICANCER ACTIVITY PREDICTION OF THE HYDROXY SUBSTITUTED ANALOGUE OF GEDUNIN THROUGH BINDING ENERGY PREDICTION STUDIES AGAINST THE HUMAN NAD+ KINASE AND PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE
Journal Title: World Journal of Pharmaceutical Research - Year 2018, Vol 7, Issue 12
Abstract
Background: Malaria is a serious disease caused by the Plasmodium parasite. It is transmitted when an infected mosquito bites. Malaria is a major cause of death worldwide. The disease is mostly a problem in developing countries with warm climates. There are four different types of malaria caused by four related parasites. The most deadly type occurs in Africa south of the Sahara Desert. Cancer, also called malignancy, is an abnormal growth of cells. There are more than 100 types of cancer, including breast cancer, skin cancer, lung cancer, colon cancer, prostate cancer, and lymphoma, all with varying symptoms, depending on the type. Materials and Methods: The physiochemical characteristics of the human NAD+ kinase and Plasmodium falciprum dihydrofolate reductase were predicted using the ExPASy ProtParam online server. The substitution of the gedunin methyl group for hydroxyl group was achived with the aid of the Marvin Sketch software while the conversion of mrv files to SMILES strings was done using the Open Babel software. Structural visualization and minimization were done using the Pymol and Chimera visualizers respectively. The AutoDock Vina software was used to predict the binding energy of the ligand to each enzyme. Results: The theoretical isoelectric point of both the human NAD+ kinase and Plasmodium falciprum dihydrofolate reductase as revealed through their physiochemical characterization were 6.70 and 6.86 respectively while their instability indices were 45.61 and 35.23 respectively. The binding score of the OH substituted analogue of gedunin to the human NAD+ kinase and Plasmodium falciprum dihydrofolate reductase were -9.0 and -8.4Kcal/mol respectively. Conclusion: The docking result revealed that the OH substituted analogue of gedunin might be a potent antimalarial and anticancer agent. It can also be inferred that the modified compound might be more active against the human NAD+ kinase because of the expression of a higher binding enery against the enzyme. Also, the human NAD+ kinase was predicted to be an unstable enzyme and this makes it an ideal target for the anticancer agent.
Authors and Affiliations
Parker Elijah Joshua
Keywords
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