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Bioinformation. 2019 May 15;15(5):364-368. doi: 10.6026/97320630015364. eCollection 2019.

Drug-likeness prediction of designed analogues of isoniazid standard targeting FabI enzyme regulation from P. falciparum.

Author information

1
Department of Bioengineering, Faculty of Engineering, Integral University, Lucknow - 226026, India.
2
Institute of Bio-Sciences and Technology, Shri Ramswaroop Memorial University, Lucknow Deva Road, Barabanki - 225003, India.

Abstract

Fatty acid biosynthesis enzymes (Fab enzyme) are important targets for anti-malarial drug development. The present study describes the toxicity screening of designed novel analogues which inhibit FabI enzyme regulation, a protein with multifunctional property. New analogues were prepared using ChemDraw Ultra 10 Software and converted into 3D PDB structure format for binding studies with FabI (PDB ID: 4IGE). Further Lipinski's rule of FIVE and ADMET profiling for toxicity prediction has been performed on the designed analogues. The result shows that ISN-23 is potential analogue exhibiting inhibition at the active site of FabI enzyme with good binding features.

KEYWORDS:

ChewDraw; FabI; Lipinski's rule; analogues; isoniazid; malaria

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