Unraveling Binding Mechanism and Stability of Urease Inhibitors: A QM/MM MD Study.

Soil bacteria can produce urease, which catalyzes the hydrolysis of urea to ammonia (NH) and carbamate. A variety of urease inhibitors have been proposed to reduce NH volatilization by interfering with the urease activity. We report a quantum mechanics/molecular mechanics molecular dynamics (QM/MM MD) study on the mechanism employed for the inhibition of urease by three representative competitive inhibitors; namely, acetohydroxamic acid (AHA), hydroxyurea (HU), and -(-butyl)phosphorictriamide (NBPTO).