The accuracy of ligand-protein docking may be affected by the presence of water molecules on the surface of the protein. Cross-docking simulations have been performed on a number of ligand-protein complexes for various proteins whose crystal structures contain water molecules in their binding sites. Only common sets of water molecules found in the binding… (More)
The metabotropic glutamate receptors (mGlu receptors) have emerged as attractive targets for number of neurological and psychiatric disorders. Recently, mGluR5 negative allosteric modulators (NAMs) have gained considerable attention in pharmacological research. Comparative molecular field analysis (CoMFA) was performed on 73 analogs of aryl ether which were… (More)
In the title compound, C(16)H(13)NO(3)S, the plane of the amino-benzene ring makes a dihedral angle of 61.04 (6)° with the naphthalene ring system. Both ring systems form weak intra-molecular C-H⋯O hydrogen bonds with the sulfonate group. In the crystal structure, weak inter-molecular N-H⋯O hydrogen bonds and a C-H⋯π inter-action are observed.