A. Beccari

Novel 5-Phenylmorphans as Opioid Receptor Antagonists: Synthesis, Structure-Activity Relationship, Biological Evaluation and Computational Modeling

The widespread emergence of ultra-potent synthetic opioids in illicit drug supplies and the limited effectiveness of naloxone in reversing certain synthetic opioid overdoses highlight the urgent need for potent high-affinity opioid antagonists. This study describes an improved synthetic approach and structure-activity...

The evolving landscape of drug targets.

Toward High-Throughput Virtual Screening via Quasi-Adiabatic Quantum Geometry Optimization Workflow

This work addresses the challenge of molecular geometry optimization at post-Hartree–Fock levels of theory using quantum computing methodologies. We present a novel potentially quasi-adiabatic approach based on the Variational Quantum Eigensolver (VQE) algorithm for efficient exploration of potential energy surfaces....

Dissecting the binding landscape of four cKIT inhibitors through an integrated multifaceted approach.

This work highlights how distinct inhibitors exploit different conformational states of cKIT and demonstrates the value of integrating structural analyses, biophysical measurements, calculations and molecular simulations to define the mechanism of kinase inhibition.