The week's pick
Reseach Article
Computer Aided Molecular Docking Studies on Diarylsulfonylureas as Potential Anticancer Agents
| International Journal of Computer Applications |
| Foundation of Computer Science (FCS), NY, USA |
| Volume 92 - Number 2 |
| Year of Publication: 2014 |
| Authors: K. L. Deepthi, K. E. V. Nagoji, A. Vasudeva Rao |
10.5120/15984-4906
|
K. L. Deepthi, K. E. V. Nagoji, A. Vasudeva Rao . Computer Aided Molecular Docking Studies on Diarylsulfonylureas as Potential Anticancer Agents. International Journal of Computer Applications. 92, 2 ( April 2014), 33-36. DOI=10.5120/15984-4906
Abstract
Molecular docking study was performed on a series of 28 Diarylsulfonylureas LD1-LD28 as potential cyclin-dependent kinase 2 (CDK2) inhibitors. The docking technique was applied to dock a set of representative compounds within the active site region of 3PY1 using Molegro Virtual Docker v 5. 0. For these compounds, the binding free energy (kcal/mol) was determined. The docking simulation clearly predicted the binding mode that is nearly similar to the crystallographic binding mode with 1. 02Ao RMSD. Based on the validations and hydrogen bond interactions made by R substituents were considered for evaluation. The results avail to understand the type of interactions that occur between diarylsulfonylureas with 3PY1 binding site region and explain the importance of R substitution on diarylsulfonylurea basic nucleus.
References
- Drews, J. (2000) Drug discovery: A historical Perspective. Scinece 287, 1960-1964.
- Ohlstein, EH. , Ruffolo Jr. , R. R. , and Ellroff, J. D. (2000) Drug discovery in the next millennium. Annu. Rev. Pharmacol. Toxicol. 40, 177-191.
- Royer RJ. Mechanism of action of adverse drug reactions: An overview. 1997; Pharmcoepidemiology and drug safety 6 (Suppl. ):S43-S50.
- DiMasi JA, Bryant, NR, Lasagna L. (1991). New drug development in the United States from 1963 to 1990. Clin Pharmacol Ther. 50, 471-486.
- Chen Y. Z. , and Zhi D. G. , (2001). Ligand-Protein Inverse Docking and Its Potential Use in Computer Search of Putative Protein Targets of a Small Molecule. Proteins, 43, 217-226
- Chen Y. Z. , and Ung C. Y. (2002). Computer Automated Prediction of Putative Therapeutic and Toxicity Protein Targets of Bioactive Compounds from Chinese Medicinal Plants, Am. J. Chin. Med. , 30, 139-154. (2002).
- Chen Y. Z. , and Ung C. Y. (2001). Prediction of Potential Toxicity and Side Effect Protein Targets of a Small Molecule by a Ligand-Protein Inverse Docking Approach. J. Mol. Graph. Mod. , 20, 199-218.
- Cornell, WD, Cieplak P, Bayly CI, Gould IR, Merz KM Jr, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA. A second generation force field for the simulation of proteins and nucleic acids. J. Am. Chem. Soc. 1995; 117:5179-5197.
- Lorber DM, Shoichet BK. Flexible ligand docking using conformational ensembles. Protein Sci. 7:938-950. 1998.
- Schmidt TJ, Meyer AS. Autoregulation of corticosteroid receptors. How, when, where, and why? Receptor. 1994 Winter;4:229-257.
- Sandak B, Wolfson HJ, Nussinov R. Flexible docking allowing induced fit in proteins: insights from an open to closed conformational isomers. Proteins 1998;32:159-174.
- Noreen Y, Serrano G, Perera P, Bohlin L. Flavan-3-ols isolated from some medicinal plants inhibiting COX-1 and COX-2 catalysed prostaglandin biosynthesis. Planta Med. 64:520-524. 1998.
- Sausville, E. A. Curr. Med. Chem. (2003), 3, 47.
- Fischer, P. M. ; Gianella, B. A. Exp. Opin. Invest. Drugs. (2003), 12, 955.
- Gehlhaar, D. K. ; Verkhivker, G. ; Rejto, P. A. ; Fogel, D. B. ; Fogel, L. J. ; Freer, S. T. (1995) Docking Conformationally Flexible Small Molecules Into a Protein Binding Site Through Evolutionary Programming. Proceedings of the Fourth International Conference on Evolutionary Programming, No 123-124.
- Vasudeva Rao Avupati, Rajendra Prasad Yejella, Girija Sankar Guntuku, Pradeepsagar Gunta (2012) Synthesis, characterization and biological evaluation of some novel diarlsulfonylureas as potential cytotoxic and antimicrobial agents. Bioorganic & Medicinal Chemistry Letters, 22, 1031–1035.
- Berman H M, Westbrook J, Feng Z, Gilliland G, Bhat T N, Weissig H, Shindyalov I N, Bourne P E (2000) The Protein Data Bank. Nucleic Acids Research, 28, 235-242.
- Wang, J, Kollman, PA, Kuntz, ID. Flexible ligand docking: A multistep strategy approach. Proteins. 1999; 36:1-19. Bowman, M. , Debray, S. K. , and Peterson, L. L. 1993. Reasoning about naming systems.
- Ramachandran, G. N. , Sasisekharan, V. (1968) Conformation of polypeptides and proteins. Adv. Protein Chem. 23, 283-438.
- Vasudeva Rao Avupati, Purna Nagasree Kurre, Santoshi Rupa Bagadi, Muralikrishna Kumar Muthyala and Rajendra Prasad Yejella (2010) Denovo Based Ligand generation and Docking studies of PPAR? Agonists. Correlations between Predicted Biological activity LD. Biopharmaceutical Descriptors. 10, 74-86.
- Storn, R. , Price, K. Differential Evolution - A Simple and Efficient Adaptive Scheme for Global Optimization over Continuous Spaces. Tech-report, International Computer Science Institute, Berkley, 1995.
Index Terms
Keywords