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

• Published in: Bioinformation Vol. 8; no. 17; pp. 834 - 837
• Main Authors: Rao, Pasupuleti Sreenivasa, Muvva, Charuvaka, Geethanjali, Karli, Bastipati, Suresh Babu, Kalashikam, Rajitha
• Format: Journal Article
• Language: English
• Published: Singapore Biomedical Informatics 01.01.2012
• Subjects: Hypothesis; ADME-Tox; ZINC database; Virtual Screening; PTP1B; Lead-like
• ISSN: 0973-8894; 0973-2063; 0973-2063
• DOI: 10.6026/97320630008834

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.