An Activity-Guided Map of Electrophile-Cysteine Interactions in Primary Human T Cells

Ekaterina V. Vinogradova, Xiaoyu Zhang, David Remillard, +25

Cell

Electrophile-cysteine InteractionsSignal TransductionBiochemistryCell InteractionCell Trafficking +8

Covalent docking using autodock: Two‐point attractor and flexible side chain methods

Giulia Bianco, Stefano Forli, David S. Goodsell, +1

Protein Science

Expedited mapping of the ligandable proteome using fully functionalized enantiomeric probe pairs

Yujia Wang, Melissa M. Dix, Giulia Bianco, +9

Nature Chemistry

Proteomic TechnologyExpedited MappingBiochemistryNatural SciencesLigandable Proteome +6

Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4

Léa El Khoury, Diogo Santos‐Martins, Sukanya Sasmal, +7

Journal of Computer-Aided Molecular Design

Molecular DockingDrug TargetMedicineBace-1 InhibitorsRational Drug Design +7

Isatin thiazoline hybrids as dual inhibitors of HIV-1 reverse transcriptase

Rita Meleddu, Simona Distinto, Angela Corona, +5

Journal of Enzyme Inhibition and Medicinal Chemistry

Bioorganic ChemistryImmunologyMolecular BiologyHeterocycle ChemistryAntiviral Drug +19

Isatin: a privileged scaffold for the design of carbonic anhydrase inhibitors

Claudia Melis, Rita Meleddu, Andrea Angeli, +7

Journal of Enzyme Inhibition and Medicinal Chemistry

Bioorganic ChemistryChemical BiologyPharmaceutical ChemistryMedicinal ChemistryIsatin Benzene Sulphonamides +14

Ribonuclease H/DNA Polymerase HIV-1 Reverse Transcriptase Dual Inhibitor: Mechanistic Studies on the Allosteric Mode of Action of Isatin-Based Compound RMNC6

Angela Corona, Rita Meleddu, Francesca Esposito, +8

PLoS ONE

Mechanistic StudiesMolecular BiologyAntiviral DrugRnase HHuman Retrovirus +17

(3Z)-3-(2-[4-(aryl)-1,3-thiazol-2-yl]hydrazin-1-ylidene)-2,3-dihydro-1H-indol-2-one derivatives as dual inhibitors of HIV-1 reverse transcriptase

Rita Meleddu, Simona Distinto, Angela Corona, +10

European Journal of Medicinal Chemistry

Medicinal ChemistryMedicineHiv-1 Reverse TranscriptaseHivPharmacology +3

Targeting Tumor Associated Carbonic Anhydrases IX and XII: Highly Isozyme Selective Coumarin and Psoralen Inhibitors

Claudia Melis, Simona Distinto, Giulia Bianco, +13

ACS Medicinal Chemistry Letters

Medicinal ChemistryPsoralen InhibitorsBioorganic ChemistryPsoralen ScaffoldBiochemistry +12

Identification of Myricetin as an Ebola Virus VP35–Double-Stranded RNA Interaction Inhibitor through a Novel Fluorescence-Based Assay

Gian Luca Daino, Aldo Frau, Cinzia Sanna, +11

Biochemistry