Donatella Callegari

Parma, Italy

Last Updated: 09/26/2026

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Found 12 publications

Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations.

Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations.

Journal: Methods in molecular biology (Clifton, N.J.)

Published: February 05, 2020

Optimization of EphA2 antagonists based on a lithocholic acid core led to the identification of UniPR505, a new 3α-carbamoyloxy derivative with antiangiogenetic properties.

Optimization of EphA2 antagonists based on a lithocholic acid core led to the identification of UniPR505, a new 3α-carbamoyloxy derivative with antiangiogenetic properties.

Journal: European journal of medicinal chemistry

Published: July 29, 2019

Balancing reactivity and antitumor activity: heteroarylthioacetamide derivatives as potent and time-dependent inhibitors of EGFR.

Balancing reactivity and antitumor activity: heteroarylthioacetamide derivatives as potent and time-dependent inhibitors of EGFR.

Journal: European journal of medicinal chemistry

Published: July 09, 2018

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.

Journal: Chemical science

Published: November 03, 2017

Pharmacological evaluation of new bioavailable small molecules targeting Eph/ephrin interaction.

Pharmacological evaluation of new bioavailable small molecules targeting Eph/ephrin interaction.

Journal: Biochemical pharmacology

Published: September 08, 2017

Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.

Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.

Journal: Journal of chemical information and modeling

Published: February 03, 2017

Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.

Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.

Journal: Journal of chemical information and modeling

Published: January 13, 2017

Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor.

Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor.

Journal: Journal of medicinal chemistry

Published: December 23, 2016

Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.

Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany)

Published: March 02, 2016

Comparative Analysis of Virtual Screening Approaches in the Search for Novel EphA2 Receptor Antagonists.

Comparative Analysis of Virtual Screening Approaches in the Search for Novel EphA2 Receptor Antagonists.

Journal: Molecules (Basel, Switzerland)

Published: August 03, 2015

The ellagitannin colonic metabolite urolithin D selectively inhibits EphA2 phosphorylation in prostate cancer cells.

The ellagitannin colonic metabolite urolithin D selectively inhibits EphA2 phosphorylation in prostate cancer cells.

Journal: Molecular nutrition & food research

Published: June 17, 2015

Δ(5)-Cholenoyl-amino acids as selective and orally available antagonists of the Eph-ephrin system.

Δ(5)-Cholenoyl-amino acids as selective and orally available antagonists of the Eph-ephrin system.

Journal: European journal of medicinal chemistry

Published: April 29, 2015

Showing 1-12 of 12

Last Updated: 09/26/2026