Noncovalent inhibitors of DprE1 for tuberculosis treatment: design, synthesis, characterization, <i>in vitro</i> and <i>in silico</i> studies of 4-oxo-1,4-dihydroquinazolinylpyrazine-2-carboxamides
S. R. NAIK, P. Dinesha, Udayakumar Dalimba
Journal of Biomolecular Structure and Dynamics · 2024-11
Abstract
investigations to evaluate their Absorption, Distribution, Metabolism and Excretion properties. Additionally, molecular docking analyses were executed to elucidate their interactions with the DprE1 enzyme. Finally, Density Functional Theory studies were leveraged to explore the electronic characteristics of these compounds, thereby providing insights into their potential utility in the realm of pharmaceuticals.
MeSH terms
- In silico
- In vitro
- Tuberculosis
- Chemistry
- Pharmacology
- Combinatorial chemistry
- Computational biology
- Stereochemistry
- Medicine
- Biochemistry