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Title

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

 

Authors

Anil Kumar Pandey1,2, Mohammad Haris Siddiqui1 & Rajiv Dutta3

 

Affiliation

1Department of Bioengineering, Faculty of Engineering, Integral University, LucknowĖ226026, India; 2Institute of Bio-Sciences and Technology, Shri Ramswaroop Memorial University, Lucknow Deva Road, BarabankiĖ225003, 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

 

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 Lipinskiís 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

Lipinskiís 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.