Theoretical Evaluation of Potential Anti-Alanine Dehydrogenase Activities of Acetamide Derivatives
Moriam Dasola, Elizabeth Funke Olarinoye, Abel Kolawole Oyebamiji, Dayo Felix Latona, C Law, F Camacho, L Garcia-Alles, M Gilleron, et al. (100 authors)
Biointerface Research in Applied Chemistry · 2021-11
Abstract
Tuberculosis is an airborne communicable syndrome, which has been observed to be among the top ten (10) causes of death worldwide. This work studied eleven molecular compounds via quantum chemical calculations, molecular docking method, and ADMET (absorption, distribution, metabolism, excretion, and toxicity). The selected obtained descriptors (Log P, HBA, HBD, and molecular weight) showed that the studied compounds have the ability to act drug-like. Compound D inhibited far better than the other studied ligands as well as the standard. ADMET properties of compound D proved that the predicted ADMET level was closer to the ADMET properties of the referenced drug (Isoniazid).
MeSH terms
- Acetamide
- Chemistry
- Isoniazid
- Drug
- Stereochemistry
- Pharmacology
- Combinatorial chemistry