GC–MS analysis of phytoconstituents from Kigelia africana (Lam.) Benth., and molecular docking interactions of bioactive molecules with target Penicillin-Binding Protein 2 (PBP2)
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In the present scenario, people are practicing the natural medicine from plants and its various parts to cure so many diseases. Gonorrhea is a Sexually Transmitted Infection (STI) caused by the bacterium Neisseria gonorrhoeae . If left untreated, gonorrhea can lead to serious health problems. Although symptoms of gonorrhea can vary, 10% of men and 50% of women who suffer from N. gonorrhoeae infection may not show any symptoms at all. Unfortunately, until then there is neither a vaccine nor an effective treatment. The bark of Kigelia arficana is traditionally used to treat syphilis and gonorrhea. During cell development in N. gonorrhoeae , the enzyme penicillin-binding protein 2 (PBP2) is required for cell wall formation. The aim of this work is to investigate the molecular interactions of three PBP2 variants with bioactive molecules from K. africana using molecular docking and ADMET analysis. 13 phytochemicals were selected based on how well each PBP2 protein receptor was docked after docking results were evaluated using the Glide score. The results of the docking analysis were evaluated using the Glide score, and the 13 compounds docked to each PBP2 protein receptor were selected. In addition, the selected phytocompounds were subjected to ADMET analysis, suggesting that they have the potential for therapeutic development. Among the selected 13 bioactive compounds, the docking score of 6-hydroxyluteolin Glide XP docking score is -10.225, the Glide XP energy (Kcal/Mol) is -35.841, the Glide XP emodel is -51.155 and the MM-GBSA binding score is -78.215 (Kcal/Mol)for PBP2. The results of the study suggest that these phytocompounds could potentially be used to treat N. gonorrhoea . Based on the efficiency of molecular docking, the present study concluded that they could be potential drug candidates for the development of drugs against N. gonorrhoea .
