Open access
Aug 2026
Machine Learning‐Based Discovery of Natural PknB Inhibitors Against Drug‐Resistant Mycobacterium tuberculosis With Multi‐Scale Modeling and Quantum Mechanical Validation
An integrated computational workflow to identify natural small molecules with high potential to bind protein kinase B (PknB) identifies promising PknB inhibitors for further experimental validation and offers an efficient platform to accelerate natural‐product‐based anti‐TB drug discovery.
Rahul Singh, Vishwas Tripathi, Vivek Dhar Dwivedi et al.
· ChemistrySelect · 1 citation