In silico DOCKING STUDIES FOR THE FUNGAL METABOLITES TOWARDS THE BROMODOMAIN AND EXTRATERMINAL PROTEIN

摘要

Fungal infections are the most common infection among humans. In this study, in silico activities have been carried out to analyse the fungal infection caused by Candida albicans. Candida albicans are the natural gut organisms which does not cause any infection but intake the antibiotics for a longer period of time. Humans who have weaker immune system have high risk in developing the infection. The target selected is the First bromodomain (BDF1) from BET protein is responsible for Candida albicans multiplication and viability. Inhibition of BDF1 from BET protein will block the multiplication and viability of Candida albicans. The nutmeg metabolites are used against many fungal infections since ages, and they are showing good results in inhibiting the fungal infections. By performing the in-silico activity studies the protein-ligand interactions are predicted. The selected nutmeg compounds from the Pubmed have been docked with the co-crystalised protein by keeping the compound Fluconazole as a reference ligand. All the compounds selected for docking studies possessed good docking score when compared with Fluconazole. Further the compounds were studied for its structure activity relationship with the co-crystallised protein and the drug likeliness was studied and the Lipinski rule of 5 has been studied.