NDLI: Exploration of potential EGFR inhibitors: a combination of pharmacophore-based virtual screening, atom-based 3D-QSAR and molecular docking analysis.

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Exploration of potential EGFR inhibitors: a combination of pharmacophore-based virtual screening, atom-based 3D-QSAR and molecular docking analysis.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Sudha, Arumugam Srinivasan, Pappu Rameshthangam, Palanivel
Description	Author Affiliation: Sudha A ( Department of Bioinformatics and.)
Abstract	Epidermal growth factor receptor (EGFR) protein tyrosine kinases are over expressed in several human cancers and considered as a promising target for developing novel anticancer drugs. In this study, the ligand-based pharmacophore mapping and atom-based 3D-QSAR approach was carried out on a series of 40 novel pyrrolo[3, 2-d]pyrimidine derivatives acting as EGFR inhibitors. The best pharmacophore hypothesis AAADRR.295 was selected and an atom-based 3D-QSAR model was generated by applying partial least-squares algorithm. The developed model was validated and used as a 3D query in sequential virtual screening study to filter five chemical databases. The obtained compounds were further filtered according to Lipinski rule of five and fitness score. Subsequently, a multistep molecular docking study was employed on the retrieved hits and finally, 12 compounds were prioritized as potential leads against EGFR, which exhibited high docking scores, correlated binding mode to experimentally proven compounds and constructive drug-like properties. The results of this study provide detailed structural insights and emphasize the important binding features of these compounds, which may assists in the design and development of novel EGFR inhibitors.
File Format	HTM / HTML
ISSN	10799893
Issue Number	2
Volume Number	35
e-ISSN	15324281
Journal	Journal of Receptors and Signal Transduction
Language	English
Publisher	Taylor & Francis
Publisher Date	2015-04-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Cell Biology Discipline Physiology Discipline Biochemistry Antineoplastic Agents Chemistry Neoplasms Drug Therapy Pyrimidines Pyrroles Receptor, Epidermal Growth Factor Therapeutic Use Binding Sites Humans Molecular Docking Simulation Protein Binding Quantitative Structure-activity Relationship Antagonists & Inhibitors User-computer Interface Journal Article
Content Type	Text
Resource Type	Article
Subject	Cell Biology Biochemistry Molecular Biology

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