Proceedings ArticleDOI
Comparative modelling and in-silico drug designing
Dhananjay Kumar,Anshul Sarvate,Sakshi Singh,Puja Priya +3 more
- pp 600-605
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TLDR
3-D structures of Harpin protein, Single-stranded DNA binding protein, and R2.LlaJI (Campylobacter conisus 13826) has been modelled and can serve as pharmacophores for the designing of potential drugs against diseases.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.read more
References
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Journal ArticleDOI
CASTp: computed atlas of surface topography of proteins with structural and topographical mapping of functionally annotated residues.
TL;DR: This new version of CASTp includes annotated functional information of specific residues on the protein structure that is derived from the Protein Data Bank, Swiss-Prot, as well as Online Mendelian Inheritance in Man.
Journal ArticleDOI
CASTp: Computed Atlas of Surface Topography of proteins
TL;DR: Computed Atlas of Surface Topography of proteins (CASTp) provides an online resource for locating, delineating and measuring concave surface regions on three-dimensional structures of proteins, including pockets located on protein surfaces and voids buried in the interior of proteins.
Journal ArticleDOI
Evaluation of protein docking predictions using Hex 3.1 in CAPRI rounds 1 and 2.
TL;DR: This article describes and reviews the efforts using Hex 3.1 to predict the docking modes of the seven target protein–protein complexes presented in the CAPRI (Critical Assessment of Predicted Interactions) blind docking trial, and describes several enhancements to the original spherical polar Fourier docking correlation algorithm.
Journal ArticleDOI
Autoregulation of carbapenem biosynthesis in Erwinia carotovora by analogues of N-(3-oxohexanoyl)-L-homoserine lactone
Siri Ram Chhabra,Paul Stead,Nigel J. Bainton,George P. C. Salmond,Gordon S. A. B. Stewart,Paul Williams,Barrie W. Bycroft +6 more
TL;DR: A number of compounds are reported which are capable of restoring the phenotype to a HSL negative mutant but at higher concentrations than HSL.
Journal ArticleDOI
Identification of antibacterial and antifungal pharmacophore sites for potent bacteria and fungi inhibition: indolenyl sulfonamide derivatives.
TL;DR: Synthesis of seven new indolenyl sulfonamides, prepared by the condensation reaction of indole-3-carboxaldehyde with different sulfon amides, showed significant antibacterial activity whereas most of the compounds displayed good antifungal activity.