N. S. Mohamed

Exploration of novel anti-TB agents targeting the serine/threonine kinase enzyme (PknE) in Mycobacterium tuberculosis: an in silico study

A structure-based in silico workflow comprising virtual screening of 2,202 FDA-approved compounds, molecular docking, molecular docking, 300 ns molecular dynamics simulation, and in silico toxicity profiling provide a strong computational basis for repurposing these agents as adjunct anti-TB therapies, pending experime...