Comparative modelling and in-silico drug designing

In this study, 3-D structures of Harpin protein (Pectobacterium carotovorum), Single-stranded DNA binding protein (Pseudomonas aeruginosa), and R2.L1aJI (Campylobacter conisus 13826) has been modelled. For modelling, template selection is done by BLASTp search. For target template alignment, ClustalW server is used and then comparative modelling was done by Modeller9.10. Validation of models was done by PROCHECK and ProSA-web. After this, the best model out of all, for each of the proteins was selected and their active sites was obtained using CASTp. Core drug was selected by literature search and different leads were designed for the target proteins using MARVIN SKETCH. Docking was done by HEX5.1 followed by AutoDock4. The best lead selected after this study can serve as pharmacophores for the designing of potential drugs against diseases.