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Bioinformation. 2019 Jun 15;15(6):419-424. doi: 10.6026/97320630015419. eCollection 2019.

Identification of novel inhibitor targeting Fyn kinase using molecular docking analysis.

Author information

1
Department of Biotechnology and Bioinformatics,Bishop Heber College,Bharathidasan University,Tiruchirapalli,Tamil Nadu,India.
2
Cancer Genetics and Molecular Biology Laboratory, Department of Bioinformatics, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India.
3
Department of Computer Science, Science Campus, Alagappa University, Karaikudi, Tamil Nadu, India.

Abstract

Identification of tyrosine Fyn kinase inhibitor is recognized as an effective and feasible therapeutic measure in reducing consequences of memory loss disorder Alzheimer's. The present investigation has been attempted with an objective to find out a novel potent inhibitor with similar homological structure to Fyn kinase using structure based in silico screening measure. Such derived structure was compared with natural data base pool and were systematically analyzed. Ligand based interaction was also tested and evaluated. We applied a molecular dynamic simulation technique to validate the stability of the identified complexes and to understand the ligand binding mechanism. Results provide information on the characteristics of novel and potent inhibitor for tyrosinase Fyn kinase protein so as to develop an innovative strategy to treat AD.

KEYWORDS:

Tyrosine fyn kinase; dynamic simulation; ligand binding

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