The Role of 3D Pharmacophore Mapping Based Virtual Screening for Identification of Novel Anticancer Agents: An Overview

Amit K.      Halder; Achintya      Saha; Tarun      Jha

doi:10.2174/1568026611313090009

Abstract

In recent years, numerous changes have been made in the field of cancer research with the progresses of molecular biology, chemoinformatics and chemogenomics. Several new biomolecular targets have been identified, and investigated for new drug discovery. In the current article, we discuss the role of pharmacophore mapping and pharmacophorebased virtual screening (PBVS) approaches for identification of novel anticancer hits. It showed that pharmacophorebased studies were performed for almost every type of anticancer agents. However, such applications are clustered on finding novel hits for a few targets like cancer-related hormones, kinase enzymes and other less investigated targets. Some reports were found with virtual hits experimentally validated against respective targets. These were thoroughly described and the novel hits were pointed out. Others with PBVS of anticancer targets were also discussed and the identified features were highlighted. Present review showed that PBVS may serve as a true lead generator if it is performed in a unified fashion that combines in silico techniques with experimental validation. With enormous progresses in computational methods as well as molecular biology, it is expected that pharmacophore-based drug discovery strategy will aid in significant upsurge in the field of cancer chemotherapy in near future.

Keywords: Cancer, Cheminformatics, Pharmacophore mapping, Virtual screening, Kinase, Lead identification.

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