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Dopamine D4/D2 Receptor Selectivity Is Determined by A Divergent Aromatic Microdomain Contained within the Second, Third, and Seventh Membrane-Spanning Segments
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ 1 and χ 2 Dihedral Angles
Synthesis and Biological Characterization of 4,4‐Difluoro‐3‐(phenoxymethyl)piperidine Scaffold as Dopamine 4 Receptor (D 4 R) Antagonist in vitro Tool compounds
Probing Binding Landscapes and Molecular Recognition Mechanisms of Atypical Antipsychotic Drugs towards the Selective Targeting of D2 Dopamine Receptor
Pharmacophore modelling and molecular dynamics simulation to identify novel molecules targeting catechol-O-methyltransferase and dopamine D3 receptor to combat Parkinson’s disease
Design, synthesis, drug-likeness, and molecular dynamics evaluations of monobrominated amathamide G analogs as potential ligands for D2-like dopamine receptors
State transitions of coupled Gi-protein: Insights into internal water channel dynamics within dopamine receptor D3 from in silico submolecular analyses
Characterizing aripiprazole and its ester derivatives, lauroxil and cavoxil, in interaction with dopamine D2 receptor: Molecular docking and dynamics simulations with physicochemical appraisals
Structural and computational analysis of a nickel(II) complex with S-benzyldithiocarbazate Schiff base ligand: Synthesis, X-ray crystallography, MEP, HOMO-LUMO, Hirshfeld surface analysis, and molecular docking
Planar π‒π stacking interactions stabilized 3D structure of a dimeric Zn(II) complex: Crystal structure, DFT calculations, and anti-Alzheimer and anti-Parkinson potentials
Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho
2016 Philip S. Portoghese Medicinal Chemistry Lectureship: Designing Bivalent or Bitopic Molecules for G-Protein Coupled Receptors. The Whole Is Greater Than the Sum of Its Parts
Affinity Mass Spectrometry-Based Fragment Screening Identified a New Negative Allosteric Modulator of the Adenosine A2A Receptor Targeting the Sodium Ion Pocket
Docking Screens of Noncovalent Interaction Motifs of the Human Subtype-D2 Receptor–75 Schizophrenia Antipsychotic Complexes with Physicochemical Appraisal of Antipsychotics
In Silico Repositioning of Dopamine Modulators with Possible Application to Schizophrenia: Pharmacophore Mapping, Molecular Docking and Molecular Dynamics Analysis
Exhaustive in silico design and screening of novel antipsychotic compounds with improved pharmacodynamics and blood-brain barrier permeation properties
Overexpression of Orphan Receptor GPR61 Increases cAMP Levels upon Forskolin Stimulation in HEK293 Cells: in vitro and in silico Validation of 5-(Nonyloxy)Tryptamine as a Low-Affinity Inverse Agonist
showing the first 200 of 258
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