Comparative modelling and in-silico drug designing

Author

Kumar, Dinesh ; Sarvate, Anshul ; Singh, Sushil ; Priya, P.

Author_Institution

Sch. of SBST, VIT Univ., Vellore, India

fYear

2013

fDate

11-12 April 2013

Firstpage

600

Lastpage

605

Abstract

In this study, 3-D structures of Harpin protein (Pectobacterium carotovorum), Single-stranded DNA binding protein (Pseudomonas aeruginosa), and R2.LlaJI (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 Modeller9.1O. 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.

Keywords

DNA; bioinformatics; drugs; proteins; 3D structure; AutoDock4; BLASTp search; CASTp; Campylobacter conisus 13826; ClustalW server; HEX5.1; Harpin protein; MARVIN SKETCH; Modeller9.1O; PROCHECK; Pectobacterium carotovorum; ProSA-web; Pseudomonas aeruginosa; R2.LlaJI; in-silico drug designing; pharmacophores; single-stranded DNA binding protein; Conferences; DNA; Drugs; Educational institutions; Predictive models; Proteins; Servers; Harpin; MARVIN SKETCH; comparative modelling; pharmacophores; template selection; validation;

fLanguage

English

Publisher

ieee

Conference_Titel

Information & Communication Technologies (ICT), 2013 IEEE Conference on

Conference_Location

JeJu Island

Print_ISBN

978-1-4673-5759-3

Type

conf

DOI

10.1109/CICT.2013.6558165

Filename

6558165