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Bioinformation. 2019 Feb 28;15(2):104-115. doi: 10.6026/97320630015104. eCollection 2019.

FLT3 inhibitor design using molecular docking based virtual screening for acute myeloid leukemia.

Author information

1
In silico Research Laboratory,Eminent Biosciences,Mahalakshmi Nagar,Indore-452010,Madhya Pradesh,India.
2
Bioinformatics Research Laboratory,LeGene Biosciences Pvt Ltd.,Mahalakshmi Nagar,Indore-452010,Madhya Pradesh,India.
3
Computer Aided Drug Designing and Molecular Modeling Lab,Department of Bioinformatics,Alagappa University,Karaikudi-630 003,Tamil Nadu,India.

Abstract

Acute Myeloid Leukaemia (AML) is a blood cancer, which affects the red blood cells in the bone marrow. Of the possible proteins that are affected in AML, fms-like tyrosine kinase 3 (FLT3) has long been recognized as a potential therapeutic target as it affects the other signaling pathways and leads to a cascade of events. First-generation inhibitors sorafenib and midostaurin, as well as secondgeneration agents such as quizartinib and crenolanib are known. It is of interest to identify new compounds against FLT3 with improved activity using molecular docking and virtual screening. Molecular docking of existing inhibitors selected a top scoring bestestablished candidate Quizartinib having PubChem CID: 24889392. Similarity searching resulted in compound XGIQBUNWFCCMASUHFFFAOYSA-NPubChemCID: 44598530 which shows higher affinity scores. A comparative study of both the compounds using a drug-drug comparison, ADMET studies, boiled egg plot and pharmacophore parameters and properties confirmed the result and predicted the ligand to be an efficient inhibitor of FLT3.

KEYWORDS:

Acute Myeloid Leukemia; FLT3 Inhibitors; Molecular Docking; Virtual Screening

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