Molecular docking and virtual screening for novel protein tyrosine phosphatase 1B (PTP1B) inhibitors

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Title	Molecular docking and virtual screening for novel protein tyrosine phosphatase 1B (PTP1B) inhibitors
Authors	Pasupuleti Sreenivasa Rao¹, Charuvaka Muvva², Karli Geethanjali³*, Suresh Babu Bastipati² & Rajitha Kalashikam²
Affiliation	¹Department of Advanced Research Center, Narayana Medical College, Nellore, AP-524002 India; ²Muvva Biosolutions Pvt.Ltd. Bioinformatics Division, KPHB, Hyderabad-500072, India; ³Department of Biotechnology, Govt City College, Hyderabad-500002, India.
Email	mail2anjalee@yahoo.co.in; *Corresponding author
Article Type	Database
Date	Received July 17, 2012; Accepted July 28, 2012; Published September 11, 2012
Abstract	Protein tyrosine phosphatase 1B (PTP1B) functions as major negative regulator of insulin and leptin signaling pathways. In view of this, PTP1B is an significant target for drug development against cancer, diabetes and obesity. The aim of the current study is to identify PTP1B inhibitors by means of virtual screening with docking. 523,366 molecules from ZINC database have been screened and based on DOCK grid scores and hydrogen bonding interactions five new potential inhibitors were identified. ZINC12502589, ZINC13213457, ZINC25721858, ZINC31392733 and ZINC04096400 were identified as potential lead molecules for inhibition of PTP1B. The identified molecules were subjected to Lipinski’s rule of five parameters and found that they did not violate any rule. More specific analysis of pharmacological parameters may be scrutinized through a complete ADME/Tox evaluation. Pharma algorithm was used to Calculate ADME–Tox profiles for such molecules. In general, all the molecules presented advantages and as well as disadvantages when compared to each other. No marked difference in health effects and toxicity profiles were observed among these molecules.
Keywords	PTP1B, Lead-like, Virtual Screening, ADME-Tox, ZINC database
Citation	*Rao et al.* Bioinformation 8(17): 834-837 (2012)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.