Anti-Butterfly Effect in Ribavirin Studied by Combined Experiment (PXRD/<sup>1</sup>H-<sup>14</sup>N NQR Cross-Relaxation Spectroscopy), Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics Simulations, and Novel Structure-Binding Strength and Quadrupolar Indices

Anti-Butterfly Effect in Ribavirin Studied by Combined Experiment (PXRD/<sup>1</sup>H-<sup>14</sup>N NQR Cross-Relaxation Spectroscopy), Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics Simulations, and Novel Structure-Binding Strength and Quadrupolar Indices

Ribavirin, 1-(β-D-Ribofuranosyl)-1<i>H</i>-1,2,4-triazole-3-carboxamide, which is included in the list of drugs recommended in the guidelines for the diagnosis and treatment of SARS-CoV-2 infection, has been the subject of experimental and theoretical investigation. The most thermodynami...

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Bibliographic Details
Main Authors: Jolanta Natalia Latosińska, Magdalena Latosińska, Janez Seliger, Veselko Žagar, Tomaž Apih
Format: Article
Language:English
Published: MDPI AG 2025-02-01
Series:Molecules
Subjects:
ribavirin
anti-viral
<sup>1</sup>H-<sup>14</sup>N NQR cross-relaxation spectroscopy
structure-binding affinity
density functional theory
molecular dynamic simulations
Online Access:https://www.mdpi.com/1420-3049/30/5/1096
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