| dc.description.abstract | and is spread through the air. Multidrug-resistant tuberculosis (MDR
TB) has become a global health concern. This study focuses on
developing alternative compounds to Levofloxacin, Moxifloxacin,
Bedaquiline, Kanamycin, Amikacin, Cycloserine, Ethambutol,
Pyrazinamide, Linezolid and Streptomycin that can be used to treat
patients with multidrug resistance TB. The virtual screening will aid in
discovering other possible compounds for use in the management of
MDR TB, thereby providing a superior alternative to currently existing
medications and aid in eradicating TB. The objective of this study was
to identify potential compounds that can be used in managing MDR
TB in chronic tuberculosis patients using computational methods.
Methods: The Swiss Similarity tool was used to identify similar
compounds to the tuberculosis drugs in a ZINC database. Compounds
more similar to the tuberculosis drugs were selected and used to test
the molecular docking with their respective targets. The
pharmacokinetics and toxicity profiles of the selected compounds
were analyzed using Swiss ADME and Pro Tox Server, respectively.
Results: Overall, 90 compounds had higher binding energies than the
medications, 88 had lower binding energies, and 14 had binding
energies that were equivalent to those of the drugs. Only 14 of the
200 compounds lacked CYP inhibition, were p-glycoprotein substrates,
had superior docking scores to the compounds, and fell into toxicity
classes V and VI.
Conclusions: The 14 potential compounds should undergo further in
vivo and in vitro studies to develop new compounds for managing
multidrug-resistant tuberculosis. | en_US |
