Prof. (Dr.) RAJIV DUTTA - Drug-likeness prediction of designed

Journal article

A. Pandey, M. H. Siddiqui, R. Dutta
Bioinformation, 2019

Semantic Scholar DOI PubMedCentral PubMed

Cite

APA Click to copy
Pandey, A., Siddiqui, M. H., & Dutta, R. (2019). Drug-likeness prediction of designed analogues of isoniazid standard targeting FabI enzyme regulation from P. falciparum. Bioinformation.

Chicago/Turabian Click to copy
Pandey, A., M. H. Siddiqui, and R. Dutta. “Drug-Likeness Prediction of Designed Analogues of Isoniazid Standard Targeting FabI Enzyme Regulation from P. Falciparum.” Bioinformation (2019).

MLA Click to copy
Pandey, A., et al. “Drug-Likeness Prediction of Designed Analogues of Isoniazid Standard Targeting FabI Enzyme Regulation from P. Falciparum.” Bioinformation, 2019.

BibTeX Click to copy

@article{a2019a,
  title = {Drug-likeness prediction of designed analogues of isoniazid standard targeting FabI enzyme regulation from P. falciparum},
  year = {2019},
  journal = {Bioinformation},
  author = {Pandey, A. and Siddiqui, M. H. and Dutta, R.}
}

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.