Abstract Background: Tuberculosis (TB) is a potentially serious infectious disease that mainly affects the lungs. The bacteria that cause tuberculosis are spread from one person to another through tiny droplets released into the air via coughs and sneezes. Once rare in developed countries, tuberculosis infections began increasing in 1985, partly because of the emergence of HIV, the virus that causes AIDS. HIV weakens a person’s immune system so it can’t fight the TB germs. In the United States, because of stronger control programs, tuberculosis began to decrease again in 1993, but remains a concern. Many strains of tuberculosis resist the drugs most used to treat the disease. People with active tuberculosis must take several types of medications for many months to eradicate the infection and prevent development of antibiotic resistance.
Materials and Methods: The chemical structure and formular of gedunin was obtained from the PubMed database. This structure was redrawn using the ChemAxon software and converted into isomeric SMILES for the running of pharmacokinetic parameters using the SwissADME software. Molecular docking study was carried out using the Autodock Vina software while the 3D structure of Mycobacterium tuberculosis NAD+ kinase was downloaded from the Protein Data Bank.
Results: The molecular docking of gedunin against the Mycobacterium tuberculosis NAD+ kinase showed a high binding score of -8.4Kcal/mol while parameters obtained from the in silico pharmacokinetics studies showed that gedunin violated none of the lipinski’s rule.
Discussion: Results from the molecular docking study showed that gedunin might be a potent antitubacular agent owing to the high binding energy observed against the Mycobacterium tuberculosis NAD+ kinase. Gedinin has also been shown to be safe for oral administration based on results obtained from pharmacokinetic studies.
Keyword: Tuberculosis; Gedunin; Pharmacokinetics; NAD+ kinase; Bacteria.