Combined virtual screening, MMPBSA, molecular docking and dynamics studies against deadly anthrax: An in silico effort to inhibit Bacillus anthracis nucleoside hydrolase-Reference-Cited by-同舟云学术

Combined virtual screening, MMPBSA, molecular docking and dynamics studies against deadly anthrax: An in silico effort to inhibit Bacillus anthracis nucleoside hydrolase

Published:2017-05 Issue: Volume:420 Page:180-189
ISSN:0022-5193
Container-title:Journal of Theoretical Biology
language:en
Short-container-title:Journal of Theoretical Biology

Author:

Karami Masoumeh,Jalali Chiya,Mirzaie Sako

Publisher

Elsevier BV

Subject

Applied Mathematics,General Agricultural and Biological Sciences,General Immunology and Microbiology,General Biochemistry, Genetics and Molecular Biology,Modeling and Simulation,General Medicine,Statistics and Probability

Reference71 articles.

1. Murcko, designing libraries with CNS activity;Ajay;J. Med. Chem.,1999

2. A docking study using atomistic conformers generated via elastic network model for cyclosporin A/cyclophilin A complex;Akten;J. Biomol. Struct. Dyn.,2009

3. Structural model of the pre-pore ring-like structure of Panton-Valentine leukocidin: providing dimensionality to biophysical and mutational data;Aman;J. Biomol. Struct. Dyn.,2010

4. Structural and enzymatic characterization of a nucleoside diphosphate sugar hydrolase from bdellovibrio bacteriovorus;Andres;PloS One,2015

5. Immunophilins and HIV-1 V3 loop for structure-based anti-AIDS drug design;Andrianov;J. Biomol. Struct. Dyn.,2009

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