Extensive Consensus Docking Evaluation for Ligand Pose Prediction and Virtual Screening Studies

Tiziano Tuccinardi, Giulio Poli, Veronica Romboli, +2

Journal of Chemical Information and Modeling

Drug TargetEngineeringHit IdentificationMolecular BiologyView Consensus Docking +14

The Extra-Virgin Olive Oil Polyphenols Oleocanthal and Oleacein Counteract Inflammation-Related Gene and miRNA Expression in Adipocytes by Attenuating NF-κB Activation

Sara Carpi, Egeria Scoditti, Marika Massaro, +13

Nutrients

ImmunologyAdipokinesOxidative StressEvoo PolyphenolsInflammation +18

Drug Affinity Responsive Target Stability (DARTS) Identifies Laurifolioside as a New Clathrin Heavy Chain Modulator

Fabrizio Dal Piaz, Mariela Beatriz Vera Saltos, Silvia Franceschelli, +8

Journal of Natural Products

Molecular DockingProteinlipid InteractionMedicinal ChemistryDrug TargetDrug Targeting +13

Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies

Giulio Poli, Adriano Martinelli, Tiziano Tuccinardi

Journal of Enzyme Inhibition and Medicinal Chemistry

Drug TargetEngineeringHit IdentificationDud DatasetDiagnosis +20

Discovery and development of novel salicylate synthase (MbtI) furanic inhibitors as antitubercular agents

Laurent R. Chiarelli, Matteo Mori, Daniela Barlocco, +13

European Journal of Medicinal Chemistry

Pharmaceutical ScienceBiochemistryMedicineAntitubercular AgentsMechanism Of Action +7

Continued exploration of 1,2,4-oxadiazole periphery for carbonic anhydrase-targeting primary arene sulfonamides: Discovery of subnanomolar inhibitors of membrane-bound hCA IX isoform that selectively kill cancer cells in hypoxic environment

Mikhail Krasavin, Tatyana Sharonova, Sergey V. Baykov, +8

European Journal of Medicinal Chemistry

Continued ExplorationMedicinal ChemistryBiochemistry1,2,4-Oxadiazole PeripheryMedicine +6

Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA

Giulio Poli, Thomas Seidel, Thierry Langer

Frontiers in Chemistry

Molecular BiologyComputational ChemistryChemistryMolecular DesignProtein Folding +18

Optimization of a Benzoylpiperidine Class Identifies a Highly Potent and Selective Reversible Monoacylglycerol Lipase (MAGL) Inhibitor

Carlotta Granchi, Margherita Lapillo, Sandra Glasmacher, +11

Journal of Medicinal Chemistry

Rutin as promising drug for the treatment of Parkinson’s disease: an assessment of MAO-B inhibitory potential by docking, molecular dynamics and DFT studies

Faizul Azam, Honiwa Suliman Abodabos, Ismail M. Taban, +8

Molecular Simulation

1,3-Dipolar Cycloaddition, HPLC Enantioseparation, and Docking Studies of Saccharin/Isoxazole and Saccharin/Isoxazoline Derivatives as Selective Carbonic Anhydrase IX and XII Inhibitors

Melissa D’Ascenzio, Daniela Secci, Simone Carradori, +8

Journal of Medicinal Chemistry

Combinatorial ChemistryHuman IsoformsPharmaceutical ScienceBioorganic ChemistryXii Isoforms +17