Identification and Analysis of Natural Compounds as Fungal Inhibitors from Ocimum sanctum using in silico Virtual Screening and Molecular Docking

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.