DOCKING STUDY OF ACTIVE PHYTOCOMPOUNDS FROM METHANOLIC FLOWER EXTRACT OF Flacourtia jangomas AGAINST CELL WALL PROTEINS OF Candida tropicalis

Human fungal infections have augmented in the last few decades. Candida tropicalis is the most prevalent amongst the non albican species of Candida causing these infections. Recent Research focuses on development of new drug leads from plant based novel molecules with potential therapeutic efficacy and lesser side effects. Flacourtia jangomas a common tree in South India is known for its pharmacological activities. In this study, the bioactive compounds identified from Gas Chromatography-Mass Spectrometry (GC-MS) analysis of methanolic flower extract of Flacourtia jangomas was subjected to molecular docking against the cell wall proteins of Candida tropicalis. From the insilico studies it was found that among all the ligands only two ligands, methyl myristate and methyl tridecanoate were best docked to the receptors, chitin deacetylase model 1 and 3 (CD1, CD3) and FET3 taking into consideration the Patchdock scores. It was found that the methyl myristate was found to be the best solution towards the chitin deacetylase model 1. The patchdock score was found to be 3688 with CD1 in comparison to 4096 for the fluconazole. The binding affinity was found to be -5.3Kcal/Mol for methyl myristate and CD1 complex and found almost similar when compared to the positive control Fluconazole. Study on drug likeness of the ligands using SWISS ADME showed that methyl myristate and methyl tridecanoate were highly absorbable in the gastrointestinal tract with TPSA values < 140 Ų; bit stronger candidate drug being methyl myristate. As the findings indicated, methyl myristate showed good antifungal activity as they inhibited the cell wall protein, chitin deacetylase1 responsible for the survival of fungal organism Candida tropicalis; furthermore, they were suitable for the lead molecules.