Construction of 3D Model of Protein Drug Targets for Erysiphe Necator a Fungal Plant Pathogen Causing Powdery Mildew
Padmashree A.P
, Sabia Imran, Tejashree Prakash and Lokesh Ravi*1Department of Botany, St. Joseph’s College (Autonomous), Bengaluru-27, Karnataka, India.
Corresponding author E-mail: lokesh.ravi@sjc.ac.in
Abstract: Aim of this study is to prepare a dataset of 3D protein structures by homology modeling for a fungal pathogen Erysiphe necator that causes “Powdery Mildew” disease in the grapevine crop, Vitis vinifera species commonly known as grape. To construct a 3D structures of protein drug targets, databases such as UniProt KB, Drug Bank, PMDB and online tools such as BLASTp, SWISSModel, Ramachandran plot were used. Total of 100 proteins were selected from E.necator and were screened for potential drug targets. Among these 66 protein were identified as drug targets. These selected proteins were subjected for BLASTp to identify suitable templates for homology modeling. These 66 proteins were subjected for homology modeling construction via SWISS model webtool. Further the inbuilt ramachandran plot analysis in Swiss model website was used to screen the quality of the constructed homology models. Computational structures with reliable quality in the ramachandran plot analysis are then submitted to PMDB online database. Further to understand the application of the constructed homology models, these structures were employed in protein-ligand docking study using tebuconazole and carboxin antibiotics against their drug targets. Among these two antibiotics, tebuconazole was identified to be a potential antifungal that could be employed in control of E.necator pathogen. Further, these constructed models could be emoployed in computational drug discovery and drug development, targeting the E.necator fungus. Thus helping the grape cultivation and improving economic returns from grape and wine production.
Keywords: AutoDock; Erysiphe necator; Homology modeling; Protein drug targets; PMDB. Back to TOC