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Ligand-Based Pharmacophore Screening Strategy: a Pragmatic Approach for Targeting HER Proteins

Nivya James1, K Ramanathan2

  • 1Department of Biotechnology, School of Bio Sciences and Technology, Vellore Institue of Technology, Vellore, Tamil Nadu, 632014, India.

Applied Biochemistry and Biotechnology
|March 7, 2018
PubMed

Insights

Researchers developed a novel inhibitor, BAS01025917, targeting human epidermal growth factor receptor (HER) family proteins for cancer therapy. This potential pan-HER inhibitor shows promise for treating non-small cell lung cancer (NSCLC) with improved properties.

Area of Science:

  • Oncology
  • Medicinal Chemistry
  • Computational Biology

Background:

  • The ErbB receptor family plays a crucial role in various human cancers, including non-small cell lung cancer (NSCLC).
  • Targeting ErbB receptors is a key therapeutic strategy, necessitating the development of novel inhibitors.

Purpose of the Study:

  • To design and identify a novel inhibitor targeting the human epidermal growth factor receptor (HER) family.
  • To discover a potential pan-HER inhibitor with favorable pharmaceutical properties and broad antitumor activity.

Main Methods:

  • Development of a five-point pharmacophore model based on known HER inhibitors.
  • Virtual screening of over 468,000 compounds from ZINC, ASINEX, and DrugBank databases.
  • Docking analysis, ADME property evaluation, and molecular dynamic simulations were employed to identify and validate lead compounds.

Main Results:

  • A novel hit molecule, BAS01025917, was identified with superior glide scores and pharmaceutically relevant properties compared to afatinib.
  • BAS01025917 demonstrated potential for increased central nervous system (CNS) involvement and broad-spectrum antitumor activity.
  • Molecular dynamic simulations validated the inhibitory potential of the lead compound.

Conclusions:

  • BAS01025917 represents a promising novel scaffold for developing a low-toxicity, potent pan-HER inhibitor.
  • Further investigation of BAS01025917 could lead to advanced therapeutic options for HER-driven cancers like NSCLC.
Keywords:
ADMEGLIDEHER familyNSCLCPHASE

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