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Reseach Article

Insilico Docking Analysis of Nitrogen Containing Bisphosphonate with Human Fernasyl Pyrophosphate Synthase

Published on February 2013 by Jyotsna Choubey, Ashish Patel, M. K. Verma
National Seminar on Application of Artificial Intelligence in Life Sciences 2013
Foundation of Computer Science USA
NSAAILS - Number 1
February 2013
Authors: Jyotsna Choubey, Ashish Patel, M. K. Verma
910ae2c3-13c2-440a-aa5f-c360f8328aba

Jyotsna Choubey, Ashish Patel, M. K. Verma . Insilico Docking Analysis of Nitrogen Containing Bisphosphonate with Human Fernasyl Pyrophosphate Synthase. National Seminar on Application of Artificial Intelligence in Life Sciences 2013. NSAAILS, 1 (February 2013), 66-72.

@article{
author = { Jyotsna Choubey, Ashish Patel, M. K. Verma },
title = { Insilico Docking Analysis of Nitrogen Containing Bisphosphonate with Human Fernasyl Pyrophosphate Synthase },
journal = { National Seminar on Application of Artificial Intelligence in Life Sciences 2013 },
issue_date = { February 2013 },
volume = { NSAAILS },
number = { 1 },
month = { February },
year = { 2013 },
issn = 0975-8887,
pages = { 66-72 },
numpages = 7,
url = { /proceedings/nsaails/number1/10773-1009/ },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
}
%0 Proceeding Article
%1 National Seminar on Application of Artificial Intelligence in Life Sciences 2013
%A Jyotsna Choubey
%A Ashish Patel
%A M. K. Verma
%T Insilico Docking Analysis of Nitrogen Containing Bisphosphonate with Human Fernasyl Pyrophosphate Synthase
%J National Seminar on Application of Artificial Intelligence in Life Sciences 2013
%@ 0975-8887
%V NSAAILS
%N 1
%P 66-72
%D 2013
%I International Journal of Computer Applications
Abstract

Bisphosphonates are currently the most important class of antiresorptive agents used in the treatment of metabolic bone diseases, including tumor-associated osteolysis and hypercalcemia. These compounds have high affinity for calcium ions and therefore target bone mineral, where they are internalized by bone-resorbing osteoclasts and inhibit osteoclast function. Nitrogen-containing bisphosphonates (N-BPs) are currently used as clinical inhibitors of bone-resorption diseases. It target osteoclast farnesyl pyrophosphate synthase (FPPS) and inhibit protein prenylation. FPPS, a key branchpoint of the mevalonate pathway, catalyzes the successive condensation of isopentenyl pyrophosphate with dimethylallyl pyrophosphate and geranyl pyrophosphate. In this study the docking accuracy and scoring reliability for the docking of nitrogen containing bisphosphonate with human FPPS using Auto Dock 4.0 has been presented the most potent drug for the treatment of osteoporosis.

References
  1. WHO (1994). "Assessment of fracture risk and its application to screening for postmenopausal osteoporosis. Report of a WHO Study Group". World Health Organization technical report series 843: 1–129. PMID 7941614.
  2. 2Goldstein J. L., Brown M. S. Nature. 1990; 343:425–430. [PubMed]
  3. Rogers M. J. Curr. Pharm. Des. 2003;9:2643–2658. [PubMed]
  4. Dunford J. E., Thompson K., Coxon F. P., Luckman S. P., Hahn F. M., Poulter C. D., Ebetino F. H., Rogers M. J. J. Pharmacol. Exp. Ther. 2001;296:235–242. [PubMed]
  5. Rodan G. A., Reszka A. A. Curr. Mol. Med. 2002;2:571–577. [PubMed]
  6. Russell R. G., Rogers M. J. Bone. 1999; 25:97–106. [PubMed]
  7. Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ. Automated Docking Using a Lamarckian Genetic Algorithm and Empirical Binding Free Energy Function. J Comput Chem. 1998; 19:1639–1662.
  8. Henry AG, Richard MJ, Michael JES. Modelling Protein Docking using Shape Complimentarity, Electrostatics and Biochemical Information. J Mol Biol. 1997;272:106–120.
  9. Kramer B, Rarey M, Lengauer T. Evaluation of the FlexX incremental construction algorithm for protein-ligand docking proteins. Structure Functions and Genetics. 1999; 37:228–241
  10. Verkhivker GM, Rejto PA, Gehlhaar DK, Freer ST. Exploring the energy landscapes of molecular recognition by a genetic algorithm: 10 analysis of the requirements for robust docking of HIV-1 protease and FKBP-12 complexes. Proteins. 1996;25:342–353.
  11. Sham YY, Chu ZT, Tao H, Warshel A. Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease. Proteins. 2000; 39:393–407.
  12. Pegg SC, Haresco JJ, Kuntz ID. A genetic algorithm for structure-based de novo design. J Comput Aided Mol Des. 2001;15:911–933.
  13. Protein Data Bank http://www.rcsb.org/pdb/home/home.do
  14. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE. The Protein Data Bank. Nucleic Acids Res. 2000; 28:235–242.
  15. Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J Comput Chem. 1998; 19:1639–1662.
  16. Cole JC, Murray CW, Nissink JW, Taylo RD, Taylor R. Comparing protein-ligand docking programs is difficult. Proteins. 2005; 60:325–332.
Index Terms

Computer Science
Information Sciences

Keywords

fernasyl pyrophosphate synthase osteoclast docking bisphosphonates hypercalcemia