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Cited by 7Drug Transport and Resistance MechanismsComputational Drug Discovery MethodsPharmacogenetics and Drug Metabolism

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Emerging New Technology: QSAR Analysis and MO Calculation to Characterize Interactions of Protein Kinase Inhibitors with the Human ABC Transporter, ABCG2 (BCRP)

Saito, Hikaru, An, Ran, Hirano, Hiroyuki, Ishikawa, Toshihisa·2010·Drug Metabolism and Pharmacokinetics
DOI 10.2133/dmpk.25.72
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Abstract

Protein kinases are potential drug targets for the treatment of a variety of diseases, including cancer. In particular, specific tyrosine kinase inhibitors are rapidly being developed as new drugs for the inhibition of malignant cell growth and metastasis formation. Most of these newly developed tyrosine kinase inhibitors are hydrophobic and thus rapidly penetrate the cell membrane to reach intracellular targets. However, intracellular accumulation of a drug is regulated by multiple factors, including influx and efflux as well as metabolism. In cancer chemotherapy, overexpression of drug efflux transporters in cancer cells is a major cause of multidrug resistance that reduces the efficacy of anticancer drugs. Thus, the transport mechanism-based molecular design strategy would provide an effective tool for chemotherapy against cancer. To develop a platform for molecular modeling to circumvent multidrug resistance and reduce drug-induced adverse effects, we established methods for high-speed screening for human ABCG2-drug interactions, quantitative structure-activity relationship (QSAR) analysis, and quantum chemical calculation for lead optimization. This review addresses recent advances in the strategy of transport mechanism-based molecular design.

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Metadata

Authors
Saito, H., An, R., Hirano, H., & Ishikawa, T.
Affiliations
Tokyo Institute of Technology (JP)
Corresponding author
Ishikawa, Toshihisa
ORCID
Venue
Drug Metabolism and Pharmacokinetics
Publisher
Japanese Society for the Study of Xenobiotics
Published
2010
Volume
25
Issue
1
Pages
72-83
ISSN
1347-4367 (ISSN-L)
DOI
10.2133/dmpk.25.72
OpenAlex
W2003529462
Cited by
7
References
0
Citations by year
2019: 1 · 2013: 2 · 2012: 2
FWCI
0.21
Type
journal article
Language
en
Open access
closed
Licence
www.elsevier.com/tdm/userlicense/1.0/ (tdm)
Locations
  • Drug Metabolism and Pharmacokinetics (publishedVersion)
  • PubMed (publishedVersion)
Topics
  • Health Sciences › Medicine › Oncology › Drug Transport and Resistance Mechanisms
  • Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
  • Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Pharmacology › Pharmacogenetics and Drug Metabolism
Keywords
ABCG2, protein kinase inhibitors, tyrosine kinase inhibitors, multidrug resistance, efflux pumps, drug-drug interactions, QSAR, quantum chemical calculations, chemoresistance, lead optimization
MeSH terms
ATP Binding Cassette Transporter, Subfamily G, Member 2, Drug Evaluation, Drug Interactions, Humans, Models, Biological, Models, Molecular, Neoplasm Proteins, Photosensitivity Disorders, Porphyrins, ATP-Binding Cassette Transporters, Quantitative Structure-Activity Relationship, Protein Kinase Inhibitors

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