Bioinformatics Approaches in Studying the Fungal Endophyte-Derived Bioactive Compounds with Pharmacological Relevance

Fungal endophytes (FEs) are endosymbionts that live inside the plant and produce compounds that protect the host from predators like grazing animals, pests, and insects. FEs are the repository of novel bioactive compounds, potentially treating various lifestyle and communicable diseases like microbial diseases, viral diseases, parasitic diseases, etc. Bioinformatics plays an essential role in the high-throughput screening of thousands and millions of compounds in a single click at a short time. Several tools and web servers are available to explore compounds, library preparation, protein and ligand preparation, grid generation for specific docking, ADME prediction to predict drug-like properties, docking for high-throughput ligand screening, and finally, molecular dynamics simulation to check the stability of docked protein-ligand complexes. Because of the occurrence of widespread drug resistance as a result of unprescribed and misused antibiotics, there is an urgent need for novel bioactive compounds, and bioinformatics is the first prominent choice for researchers in this strategy. Virtual screening through bioinformatics decreases the number of compounds. Hence, it will be very straightforward for researchers to test a limited number of compounds against specific diseases in in vitro and in vivo studies and reduce prerequisite validation.