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Synthesis, biological evaluation, and three-dimensional in silico pharmacophore model for sigma(1) receptor ligands based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives.
A three-dimensional pharmacophore model for the sigma(1) receptor binding site was developed using the Catalyst 4.9 software package and the best hypothesis, consisting of one positive ionizable, one hydrogen bond acceptor, two hydrophobic aromatic, and one hydrophilic features provided a 3D-QSAR model.
Homology Model and Docking-Based Virtual Screening for Ligands of the σ1 Receptor.
This study presents for the first time the 3D model of the σ1 receptor protein as obtained from homology modeling techniques, shows the applicability of this structure to docking-based virtual
Antifungal and antimycobacterial activity of new N1-[1-aryl-2-(1H-Imidazol-1-yl and 1H-1,2,4-triazol-1-yl)-ethylidene]-pyridine-2-carboxamidrazone derivatives: A combined experimental and
Preliminary molecular modeling investigations yielded free energy of binding values in harmony with the corresponding experimental findings, which revealed that an optimized balance of opposing electrostatic contributions must be realized to gain tight enzyme-inhibitor binding.