Title

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

Authors

Anil Kumar Pandey^1,2, Mohammad Haris Siddiqui¹ & Rajiv Dutta³

Affiliation

1Department of Bioengineering, Faculty of Engineering, Integral University, Lucknow–226026, India; 2Institute of Bio-Sciences and Technology, Shri Ramswaroop Memorial University, Lucknow Deva Road, Barabanki–225003, India; 3Department of Life Sciences, Faculty of Applied Sciences, Dr. K N Modi University, RIICO Industrial Area Phase-II, Newai, Tonk, Rajasthan - 304021. India.

Email

Anil Kumar Pandey - Email: anilpandey1110@gmail.com; Phone: +91 9335487376; *Corresponding author

Article Type

Research Article

Date

Received April 1, 2019; Accepted April 10, 2019; Published May 15, 2019

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

Lipinski’s rule, ChewDraw, FabI, isoniazid, analogues, malaria

Citation

Pandey et al. Bioinformation 15(5): 364-368 (2019)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

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.