Diversity and in silico docking of antibacterial potent compounds in endophytic fungus Chaetomium subaffine Sergeeva and host Heteropogon contortus (L.) P. Beauv

[Display omitted] •Endophytic fungus Chaetomium subaffine isolated from Heteropogon contortus.•Bioactive metabolites of C. subaffine and H. contortus were analyzed by OHR LC–MS.•Bioactive metabolites were checked for antibacterial assay.•Molecular docking implied the probable binding affinity of bioactivity compounds to target. Interaction between endophytic fungi and hosts form the invisible source of secondary metabolites. The present study explored the bioactive compounds in endophyte Chaetomium subaffine and its host grass Heteropogon contortus, antibacterial activity against clinical bacterial strains in vitro and in silico molecular docking. The Orbitrap High-Resolution Liquid Chromatography-Mass Spectrometry (OHR LC–MS) and qualitative analysis led to the identification of an abundance of phyto-myco compounds. Some major compounds in C. subaffine include phytosphingosine, hexadecasphinganine and 2,3-dichloro-1-hexanol and eleven major peak compounds were documented in the host. The ligand-receptor interaction docking study of 14 major compounds revealed that four antibacterial target drugs like phytosphingosine, hexadecasphinganine, andrographolide and schaftoside showed good binding affinity towards five target proteins that are related to inhibition of bacterial DNA, cell wall and protein synthesis. The current study also investigated the phytochemical properties and biological activities of the above compounds and two unknown compounds - 2,3-dichloro-1-hexanol in C. subaffine and 2-(1-Naphthyloxy)-N-(3-nitrophenyl)acetamide in H. contortus using the online chemical pipeline. The study of metabolites in endophytic fungus and host by in vitro and in silico analyses helps in the prediction of compounds with bioactive principles and exploitation in human welfare.