In Silico Evaluation of Phytochemicals from Icacina Trichantha as Potential Anti-Tuberculosis Agents

Phytochemicals from Icacina Trichantha as Anti-TB Agents

Abstract

The emergence of drug-resistant strains of Mycobacterium tuberculosis and the limitations of current therapies has necessitated a search for more effective drugs for tuberculosis. This study investigates phytoconstituents from the Icacina trichantha tubers as potential anti- tuberculosis agents. A molecular docking approach, employing SwissDock, was used to evaluate the interactions of twenty (20) phytoconstituents with key M. tuberculosis proteins, including DprE1 (6HEZ), InhA (1ENY), KasA (2WGE), PanK type 1 (4BFT), PknB (2FUM), and Pks13 (5V3X). Furthermore, the compounds were screened for drug-likeness and toxicity using SwissADME and admetSAR, respectively. The results revealed that most phytochemicals exhibited superior binding affinities compared to standard anti-tuberculosis drugs. Icaceine, humirantholide C, icacinlactone G, 17-hydroxyicacinol, and hydroxyicacinlactone B were identified as the most promising candidates based on their binding energies. Drug-likeness evaluations confirmed that all the compounds met Lipinski’s criteria. Toxicological analysis (using admetSAR) revealed that the compounds were non-carcinogenic, non-AMES toxic, and weak HERG channel inhibitors, however, in vitro and in vivo assessments are needed to validate these findings. This study highlights the potential of phytochemicals in tubers of Icacina trichantha as promising leads for anti-tuberculosis drug development.