Study on the interactions of pyrimidine derivatives with FAK by 3D-QSAR, molecular docking and molecular dynamics simulation
Author:
Affiliation:
1. College of Chemical Engineering
2. Qingdao University of Science and Technology
3. Qingdao
4. China
5. Key Laboratory of Marine Drugs
6. Chinese Ministry of Education
7. School of Medicine and Pharmacy
8. Ocean University of China
Abstract
Focal adhesion kinase (FAK) is a kind of tyrosine kinase that modulates integrin and growth factor signaling pathways.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Materials Chemistry,General Chemistry,Catalysis
Link
http://pubs.rsc.org/en/content/articlepdf/2020/NJ/D0NJ02136A
Reference28 articles.
1. Cellular functions of FAK kinases: insight into molecular mechanisms and novel functions
2. The role of focal-adhesion kinase in cancer — a new therapeutic opportunity
3. The FERM domain: organizing the structure and function of FAK
4. Targeting FAK scaffold functions inhibits human renal cell carcinoma growth
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1. Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation;Molecular Diversity;2024-04-06
2. Computational investigation of novel pyrimidine derivatives as potent FAK inhibitorsvia3D-QSAR, molecular docking, molecular dynamics simulation and retrosynthesis;New Journal of Chemistry;2023
3. In Silico Studies of Piperidine Derivatives as Protein Kinase B Inhibitors through 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation;Letters in Drug Design & Discovery;2021-12-07
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