Elucidation of computational 3D models of protein drug targets for colletotrichum falcatum a fungal plant pathogen causing red rot of sugarcane

Abstract

Objective of this study is to develop 3D structures of the potential drug target proteins in the ascomycte plant pathogen Colletotrichum falcatum that causes 'red rot disease' a grave disease of sugarcane crop. This study uses online databases such as UniPort, DrugBank, PDB and PMDB to retrieve and submit biological information. Online webtools such as SwissModel, BLASTp, was used to construct homology models and find similarity, respectively. Total of 72 protein sequences were identified as potential drug targets and were retrieved form UniProt in .fasta file format. Based on the available template model, total of 52 proteins were successfully modelled using Swiss-Model webtool. Among these 52 predicted models, 41 models were identified as significant based on Ramachandran plot analysis. The 41 predicted models were submitted to PMDB server for public access. This study has created a dataset of 3D homology models of drug target proteins that can greatly benefit in selective drug discovery and drug development against the investigated pathogen Colletotrichum falcatum. This can greatly benefit the pharmaceutical industry in developing agricultural antifungal favouring sugarcane cultivation.