Virtual screening and pharmacokinetics analysis of inhibitors against tuberculosis: Structure and ligand-based approach

• Published in: Scientific African 2024-03, Vol.23, p.e02085, Article e02085
• Main Authors: Abechi, Stephen E., Michael, Abatyough Terungwa, Abduljelil, Ajala, Stephen, Ejeh, Asipita, Otaru Habiba, El fadili, Mohamed
• Format: Article
• Language: English
• Subjects: ADMET; Docking; Molecular properties; QSAR; Rational design
• ISSN: 2468-2276; 2468-2276
• DOI: 10.1016/j.sciaf.2024.e02085

Life-threatening diseases like tuberculosis have raised concerns in the medical and scientific communities. The damage-causing disease makes the scientific community employ the in-silico approach for design of new inhibitors that can inhibit or retard the havoc caused by this deadly disease. The insilico approach was used in this study to create a mathematical model with promising molecular properties, and receptors from the library were used to screen compounds and estimate the kinetic ability of the screened inhibitors that can cure this disease. 2D molecular properties evolved in the built model with high predictive ability. Three inhibitors x, y, and z emerged with better and higher molecular properties, the lowest binding energy (and higher binding affinity), and a better pharmacokinetic assessment compared to the template used in designing the effective compounds, with binding affinities of -15.56 kcal/mol, -18.51 kcal/mol, and -18.58 kcal/mol, respectively. Virtual screening of these compounds showed that they have good binding energy and excellent docking positions with the inhibiting potential of the receptor. Also, pharmacokinetic predictions and ADMET, depict orally active ability of the inhibitors, possess good human intestinal absorption, and violate none of the RO5 as potential drug candidates to cure this disease. Hence, further laboratory tests are recommended for these to determine their toxicities and biological assays.