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Deducing the Conformational Properties of a Tyrosine Kinase Inhibitor in Solution by Optical Spectroscopy and Computational Chemistry.

Author: BacklerFrederick, ClaytonAndrew H A, KabirMd Lutful, WangFeng

Journal ArticleAn article published in an academic or professional journal that reports original research or scholarly analysis.

Overview

Dacomitinib is a tyrosine kinase inhibitor (TKI) approved for the treatment of non-small cell lung cancer. This study employed computational chemistry to explore the conformational states of Dacomitinib in solution, which may influence its interactions with target proteins and its potential side effects.
Paper Details　
Original Abstract of the Article :
Dacomitinib (PF-00299804) was recently approved by the Food and Drug Administration (FDA) as a tyrosine kinase inhibitor (TKI). Unfortunately, side effects and disease resistance eventually result from its use. Off-target effects in some kinase inhibitors have arisen from drug conformational plastic...See full text at original site
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引用元：
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7399232/

データ提供：米国国立医学図書館（NLM）

Unveiling the Secrets of Dacomitinib: Decoding its Conformational Properties

Dacomitinib, a tyrosine kinase inhibitor (TKI) approved for treating certain types of cancer, has shown promising results in the fight against disease. However, like many drugs, Dacomitinib's effectiveness can be limited by side effects and the development of resistance. This study explores the conformational properties of Dacomitinib in solution, investigating its potential to bind to different targets and contribute to off-target effects.

The researchers used computational chemistry to analyze the optimized molecular geometry and properties of Dacomitinib in solution. They discovered that Dacomitinib can exist in multiple conformations, with some being more stable than others. The study provides insights into the structural flexibility of Dacomitinib and its potential to bind to various targets.

The Dynamic Nature of Dacomitinib: Understanding its Conformational Flexibility

This study emphasizes the importance of understanding the conformational properties of drugs, as it can influence their binding to targets and their potential for off-target effects. This knowledge is crucial for designing safer and more effective drugs.

Navigating the Desert of Drug Design: Unveiling the Conformational Secrets

This study delves into the intricate world of drug design, highlighting the importance of considering the conformational properties of drug molecules. It's like exploring the shifting sands of a desert, where understanding the landscape is crucial for navigating safely and finding the most effective paths.

Dr.Camel's Conclusion

The desert of drug design is vast and complex, with many hidden pathways and potential pitfalls. This study provides valuable insights into the conformational properties of Dacomitinib, reminding us that understanding the intricate structure of a drug molecule is essential for designing effective and safe therapies.

Date :
  1. Date Completed n.d.
  2. Date Revised 2020-09-28
Further Info :

Pubmed ID

32850633

DOI: Digital Object Identifier

PMC7399232

Related Literature

Article Analysis
・Side Effects of dacomitinib
SNS
PICO Info
in preparation
Languages

English

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