Computational Discovery of Phytochemicals Targeting InhA of Mycobacterium tuberculosis: Insights from Molecular Docking, MMGBSA, ADME Profiling, and Molecular Dynamics Simulations.
The combination of virtual screening, ADME studies, and MD simulations enabled the identification of phytochemicals with promising interactions toward InhA, an established anti-TB target, and should be interpreted as preliminary evidence of target engagement rather than confirmed inhibitory activity or therapeutic effi...