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Molecules (Basel, Switzerland)
Jun 21, 2021;26 (12):

NMR of Natural Products as Potential Drugs.

Poul Erik Hansen
Author Information
  1. Poul Erik Hansen: Department of Science and Environment, Roskilde University, Universitetsvej 1, DK-4000 Roskilde, Denmark. ORCID
PMID: 34205539 DOI: 10.3390/molecules26123763

Abstract

This review outlines methods to investigate the structure of natural products with emphasis on intramolecular hydrogen bonding, tautomerism and ionic structures using NMR techniques. The focus is on 1H chemical shifts, isotope effects on chemical shifts and diffusion ordered spectroscopy. In addition, density functional theory calculations are performed to support NMR results. The review demonstrates how hydrogen bonding may lead to specific structures and how chemical equilibria, as well as tautomeric equilibria and ionic structures, can be detected. All these features are important for biological activity and a prerequisite for correct docking experiments and future use as drugs.

Keywords

DFT calculations biological effects hydrogen bonding isotope effects on chemical shifts natural products tautomerism

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MeSH Term

Biological Products
Humans
Hydrogen Bonding
Magnetic Resonance Spectroscopy
Molecular Docking Simulation
Pharmaceutical Preparations

Chemicals

Biological Products
Pharmaceutical Preparations
Journal Article Review
Article has an altmetric score of 1

Word Cloud

Created with Highcharts 10.0.0chemicalhydrogenbondingstructuresNMRshiftseffectsreviewnaturalproductstautomerismionicisotopecalculationsequilibriabiologicaloutlinesmethodsinvestigatestructureemphasisintramolecularusingtechniquesfocus1HdiffusionorderedspectroscopyadditiondensityfunctionaltheoryperformedsupportresultsdemonstratesmayleadspecificwelltautomericcandetectedfeaturesimportantactivityprerequisitecorrectdockingexperimentsfutureusedrugsNaturalProductsPotentialDrugsDFT

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