Molecular field analysis (MFA) and other QSAR techniques in development of phosphatase inhibitors

Nair, Pramod C. (2011) Molecular field analysis (MFA) and other QSAR techniques in development of phosphatase inhibitors. Anti-Cancer Agents in Medicinal Chemistry, 11 1: 151-163. doi:10.2174/187152011794941181


Author Nair, Pramod C.
Title Molecular field analysis (MFA) and other QSAR techniques in development of phosphatase inhibitors
Journal name Anti-Cancer Agents in Medicinal Chemistry   Check publisher's open access policy
ISSN 1871-5206
1875-5992
Publication date 2011-01-01
Sub-type Critical review of research, literature review, critical commentary
DOI 10.2174/187152011794941181
Open Access Status Not yet assessed
Volume 11
Issue 1
Start page 151
End page 163
Total pages 13
Place of publication Bussum, The Netherlands
Publisher Bentham Science Publishers
Language eng
Formatted abstract
Phosphatases are well known drug targets for diseases such as diabetes, obesity and other autoimmune diseases. Their role in cancer is due to unusual expression patterns in different types of cancer. However, there is strong evidence for selective targeting of phosphatases in cancer therapy. Several experimental and in silico techniques have been attempted for design of phosphatase inhibitors, with focus on diseases such as diabetes, inflammation and obesity. Their utility for cancer therapy is limited and needs to be explored vastly. Quantitative Structure Activity relationship (QSAR) is well established in silico ligand based drug design technique, used by medicinal chemists for prediction of ligand binding affinity and lead design. These techniques have shown promise for subsequent optimization of already existing lead compounds, with an aim of increased potency and pharmacological properties for a particular drug target. Furthermore, their utility in virtual screening and scaffold hopping is highlighted in recent years. This review focuses on the recent molecular field analysis (MFA) and QSAR techniques, directed for design and development of phosphatase inhibitors and their potential use in cancer therapy. In addition, this review also addresses issues concerning the binding orientation and binding conformation of ligands for alignment sensitive QSAR approaches.
Keyword CoMFA
CoMSIA
GFA
HQSAR
Molecular docking
Multiple binding orientations
SoMFA
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Critical review of research, literature review, critical commentary
Collection: School of Chemistry and Molecular Biosciences
 
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