Finding inhibitor from phytochemicals for novel target Glycosyltransferase family 62 protein in Trichophyton rubrum using insilico study

Abstract

Abstract The dermatophyte Trichophyton rubrum is producing more than 70% of dermatophytosis in human and animals. Glycosyltransferase family 62 protein in T.rubrum is potential and novel drug target which is non-homologous to human, human gut microbiota and it is not targeted by any drug. It is very essential for priming mannosyltransferase activity and different types of N-glucan biosynthesis. Various parts of medicinal plant Balanites aegyptiaca are used in treating many diseases in human especially skin diseases. Aim of this study is to find potential inhibitor from phytochemicals of various medicinal plant sources against the novel drug target. 3D structures of Glycosyltransferase family 62 protein was obtained by homology modeling and docked with the compounds from phytochemicals of various plant species using GLIDE and best pose of docked complex free energy was calculated by MM-GBSA analysis using PRIME. The stability of the best docked complex was evaluated by molecular dynamics simulation studies using Desmond module of Schrödinger. Cyanidin 3-O-rhamnoside had better result with novel target Glycosyltransferase family 62 protein of T.rubrum which has to be further assessed in vitro and in vivo.