Anti-fungal potential of phytochemicals present in Mangifera indica: An in-silico approach

Abstract

Abstract Fungal pathogens are responsible for at least 13 million illnesses and 1.5 million fatalities globally each year, primarily in those with weakened immune systems. Numerous studies have been conducted and numerous fungi with pathogenic activities have been found; nevertheless, the existing treatment approaches have demonstrated certain toxicities and adverse effects. Consequently, using natural products can be a smart way to address the existing problems. Using molecular docking techniques, this study sought to evaluate the phytochemicals from Mangifera indica as possible antifungal agents. PyRx software was utilised to conduct a docking analysis on two proteins: Nucleoside Diphosphate Kinase (NDK) from Aspergillus flavus (PDB ID: 6k3h) and the crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus (PDB: 5frb). The outcomes show how successful this screening method is, particularly when dealing with harmful fungi. Mangiferin (− 8.4 to – 9.1 kcal/mol) has a great potential for both pathogenic fungus models, according to the data. ProTox II software's toxicity prediction showed that all of the chemicals, particularly mangiferin, had class 5–6 level toxicity with high LD50 values. MD RMSD cluster shows clusters major cluster over 30–45 ns. Thus, M. indica chemicals, especially mangiferin, have the potential to develop into a useful anti-fungal medication in the future.