In-silico Analysis of Endophytic Fungal Metabolites against Secreted Aspartic Proteinase Enzyme of Candida albicans

The human microbiome includes various microorganisms where Candida albicans is also called as one of the member and it becomes infectious under conditions of immune dysfunctions which contribute to oral diseases such as oral candidiasis, caries and periodontal diseases. Secreted Aspartic proteinases (SAPs), a key virulence factor of Candida albicans have been established as a potential drug target in treating Candida infections. The present work focuses on the bio-active metabolites produced from endophytic fungi which were isolated from various medicinal plants with oral hygiene properties. About 6 varieties of plants were chosen which includes plants like Mentha, Curcuma longa, Azadirachta indica, Aleo barbadensis etc,. were found to have more oral medicinal properties. Endophytic fungi from those plants include Ascomycetous, Trichoderma harzianum, Fusarium avenaceum, Talaromyces sp., Chaetomium sp., Epicoccum sorghinum, etc,. In this study, in silico analysis of these 20 compounds such as koningnin, griseofulvin, viridin, piliformic acid etc., which were isolated from those endophytic fungi were performed. The compounds which passed Lipinski rule were docked against SAP 5 enzyme using Auto Dock 4.2.6 software. Most of the endophytic fungal compounds shows good Docking score among that viridin and TR-2 mycotoxin showed good docking score with highest binding energy -9.23 kCal/mol and -8.38 kCal/mol respectively against SAP 5 enzyme. Thus, these compounds could be effectively used as drugs targeting SAP 5 enzymes in treating Candida infections.