PHARMACOPHORIC SCREENING OF VARIOUS ENDOPHYTIC FUNGAL METABOLITES

Objective: To screen various endophytic fungal metabolites toward anti-inflammatory, anticancer, and antioxidant property virtually.
Methods: In this study, 14 bioactive compounds reported from endophytic fungi have taken for structure-based drug design. With the help of software Schrodinger, different modules were used to perform screening of top active compounds. Ligprep, epharm, Glide, Quikprop are the modules were used from the software for our study. Identification of leads, pharmacophore model generation, and molecular docking studies were assessed using this software.
Results: After the screening of molecules virtually, the most bioactive anti-inflammatory compound was found to be cycloepoxytriol with the docking score of −7.511 kcal/mole, and the most active anticancer compound was found to be Phomol with the docking score of −9.778 kcal/mole. The most active antioxidant compound was found to be Phomol with the docking score of −9.970 kcal/mole. Further account the potential of the compounds to act as efficient drug candidates, their absorption, distribution, metabolism, and excretion properties were also predicted. All the compounds were shown to correlate well with all properties virtually.
Conclusion: In conclusion, using structure-based drug design, we have obtained some promising leads for anti-inflammatory, anticancer, and antioxidant drug discovery. The discovery of compounds from natural products is very potent for formulating new drugs.