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Physical chemistry chemical physics : PCCP

ISSN 1463-9084

3 papers in the library · publishing 2021-2026

Papers

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MFCC-DFT mapping of ligand recognition at the 5-HT2A receptor: energetic analysis of the interactions between serotonin, psychedelics, and antipsychotics.

Physical chemistry chemical physics : PCCP July 1, 2026 W S Clemente Junior, K S Bezerra, E G C Matias et al.

Mental disorders represent a major global health problem, with depression being one of the most prevalent and disabling conditions worldwide. Growing evidence suggests that the serotonergic system, particularly the 5-HT2A receptor, plays an important role in modulating mood and cognitive processes, constituting a key pharmacological target for several psychoactive compounds. In this study, we...

Computational design of an improved photoswitchable psychedelic based on light absorption, membrane permeation and protein binding.

Physical chemistry chemical physics : PCCP September 18, 2025 Vito F. Palmisano, Claudio Agnorelli, Shirin Faraji et al.

Psychedelic compounds can induce rapid-acting and long-lasting antidepressant benefits. Understanding the role of their hallucinatory effects is crucial for shaping the future trajectory of antidepressant drug development. Photoswitchable compounds targeting the 5-HT2AR offer precise spatio-temporal control over the activation of different downstream pathways. In this work, we computationally...

Application and assessment of deep learning for the generation of potential NMDA receptor antagonists.

Physical chemistry chemical physics : PCCP January 21, 2021 Katherine J Schultz, Sean M Colby, Yasemin Yesiltepe et al.

Uncompetitive antagonists of the N-methyl d-aspartate receptor (NMDAR) have demonstrated therapeutic benefit in the treatment of neurological diseases such as Parkinson's and Alzheimer's, but some also cause dissociative effects that have led to the synthesis of illicit drugs. The ability to generate NMDAR antagonists in silico is therefore desirable for both new medication development and...