Identification and Analysis of Natural Compounds as Fungal Inhibitors from Ocimum sanctum using in silico Virtual Screening and Molecular Docking Suganya Jeyabaskar*, Manoharan Sharanya, Radha Mahendran, Singh Neha, Francis Astral Department of Bioinformatics, School of Life Sciences, Vels University, Chennai-600117, Tamil Nadu, India *Corresponding Author E-mail: suganyaj11@gmail.com
Online published on 26 March, 2018. Abstract In ancient days, fungal infections were curable; now due the environmental changes the available synthetic drug is not able to cure the diseases. The day to day practice of using traditional plants as a medicine has been increased to cure various diseases. One of the most important Indian traditional plants was Ocimum sanctum and in Tamil, it is called as Thulasi. The previous pharmacological studies of the Ocimum sanctum were reported to possess anti-fertility, anticancer, antidiabetic, antifungal and antimicrobial actions. The 40 phytochemical compounds were identified from the plant Ocimum sanctum through literature survey. Virtual screening was carried out for these compounds and the result predicted that only 8 compounds were screened to be active drug molecules. The fungal protein Lanosterol 14-alpha demethylase was responsible for most of the fungal disease caused to human. Further 8 compounds were analyzed for its antifungal activity against Lanosterol 14-alpha demethylase using docking studies to explore the binding interaction between the compounds of Ocimum sanctum and the protein. The docking result revealed that only one compound Bornyl acetate exhibited the best binding interaction of-13.9783 Kcal/mol with binding site of the fungal protein through hydrogen bonding and the 4 compounds exhibited the good binding interaction of greater that-7 kcal/mol. Further in vitro studies on Bornyl acetate compounds can lead to discovery of novel potential drugs against fungal diseases. Top Keywords Ocimum sanctum, Phytochemical compounds, Lanosterol 14-alpha demethylase, Virtual Screening, Docking. Top |