Theoretical Evaluation of Potential Anti-Alanine Dehydrogenase Activities of Acetamide Derivatives

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).