Exploring the promising antifungal activity of stigmasterol from Azadirachta indica A. Juss. kernels against black fungus
1S Sangeetha and 2*S. Uma Gowrie
1Department of Plant Biology and Plant Biotechnology, Ethiraj College for Women (Autonomous), Affiliated to the University of Madras, Chennai- 600 008 (India) 2Ethiraj College for Women (Autonomous), Affiliated to the University of Madras, Chennai- 600 008, Tamil Nadu (India) Email: umasezhian@gmail.com
ABSTRACT
Mucormycosis or Black Fungus is a serious third most fungal infection with high mortality reported as post COVID infection in immunocompromised patients. Rhino Orbital Cerebral Mucormycosis is a common disease in India caused by Rhizopus oryzae contributing to 90% of infections. Ergosterol is an essential component for fungal survival, a key enzyme lanosterol 14α-demethylase plays a major role in synthesizing ergosterol and has become a novel target for drug discovery. Novel drugs from plants are in high demand due to fungal resistance towards azoles. The objective of the present study is to analyze the potency of the five phytocompounds screened from GC-MS analysis of neem kernels against the target protein lanosterol 14α-demethylase and compared with the standard. The structure of ligands and standard were retrieved from the PubChem database. The target protein sequence was downloaded and modeled using SWISS MODEL. The stereochemical quality of the target protein was validated using the Ramachandran Plot and ERRAT. After validation, docking was carried out using PatchDock server for all the ligands and standard against the target. Among the phytocompounds docked, stigmasterol topped the list which indicates that it can act as a potential lead compound from natural resources in therapeutic application of fungal infection with minimum side effects.