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



Padmini Gokhale1, Aashish Pratap Singh Chauhan1, Anushka Arora1, Natasha Khandekar1, Anuraj
Nayarisseri*,1,2,3, Sanjeev Kumar Singh*,3



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



Dr. Sanjeev Kumar Singh Email: skysanjeev@gmail.com; Dr. Anuraj Nayarisseri - Email: anuraj@eminentbio.com; *Corresponding authors:


Article Type

Research Article



Received January 27, 2019; Revised February 10, 2019; Accepted February 19, 2019; Published February 28, 2019



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 second generation 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 best established candidate Quizartinib having PubChem CID: 24889392. Similarity searching resulted in compound XGIQBUNWFCCMASUHFFFAOYSA-N PubChemCID: 44598530 which shows higher affinityy 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 predict the ligand to be an efficient inhibitor of FLT3.



FLT3 Inhibitors, Acute Myeloid Leukemia, Molecular Docking, Virtual Screening.



Gokhale et al. Bioinformation 15(2): 104-115 (2019)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.