Identification of novel urease inhibitors by high-throughput virtual and in vitro screening.

Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.

3-(3-Bromo-benz-yl)-1H-isochromen-1-one.

In the title compound, C(16)H(11)BrO(2), the isocoumarin ring system is planar (r.m.s. deviation = 0.015 Å) and subtends a dihedral angle of 88.90 (2)° with the bromo-benzene ring. In the crystal, mol-ecules are linked, forming a three-dimensional packing pattern involving C-H⋯O inter-actions, Br⋯O contacts [3.4734 (10) Å] and π-π stacking inter-actions with centroid-centroid distances ranging from 3.667 (2) to 3.765 (2) Å.

3-(3-Bromo-benz-yl)isoquinolin-1(2H)-one.

In the title compound, C(16)H(12)BrNO, the ring systems subtend an inter-planar dihedral angle of 75.95 (3)°. In the crystal packing, mol-ecules are linked to form centrosymmetric pairs by pairs of classical N-H⋯O hydrogen bonds.