Band‐selective excitation NMR spectroscopy and quantitative time‐domain analysis using Complete Reduction to Amplitude‐Frequency Table (CRAFT) to determine distribution coefficients during drug development

Soulsby, David

doi:10.1002/mrc.4888

Cited by 4 publications

(2 citation statements)

References 35 publications

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“…A more direct way of measuring partition coefficients with 1 H NMR has been the subject of two recent articles. The first one accessed quantification through CRAFT (Complete Reduction to Amplitude‐Frequency Table), [ 14 ] a specific Varian software that extracts frequency, amplitude, phase and decay rate of Free Induction Decays (FIDs) on regions of interest from Fourier‐transformed (FT) spectra using Bayesian probability theory. CRAFT ignores integration and peak fitting normally required in NMR analysis, thus reducing computational time.…”

Section: Introductionmentioning

confidence: 99%

An easy‐to‐use and general nuclear magnetic resonance method for the determination of partition coefficients of drugs and natural products

Barthel

Massiot

Lavaud

2021

Magnetic Reson in Chemistry

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The lipophilicity of a drug is an important parameter for its eventual development by the pharmaceutical industry. It is usually measured by HPLC following partition of the compound between water and 1‐octanol. We present here an alternative, simple, sensitive and quantitative 1H nuclear magnetic resonance (NMR) method for the experimental measurement of partition coefficients of natural compounds and pharmaceutical drugs. It is based on measuring concentrations in the water phase, before and after partitioning and equilibration between water and octanol, using the ERETIC (Electronic Reference To Access In Vivo Concentration) technique. The signal to noise ratio is improved by a Water Suppression by Excitation Sculpting sequence. Quantification is based on an electronic reference signal and does not need addition of a reference compound. The log P values of 22 natural metabolites and four pharmaceutical drugs were determined and the experimental results are in excellent agreement with literature data. The experiments were run on ~2 mg material. This technique proved to be robust, reproducible and suitable for log P values between −2 and +2.

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Section: Introductionmentioning

confidence: 99%

An easy‐to‐use and general nuclear magnetic resonance method for the determination of partition coefficients of drugs and natural products

Barthel

Massiot

Lavaud

2021

Magnetic Reson in Chemistry

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“…The available literature [ 32 , 33 , 34 , 36 ] highlights the practicality of NMR in drug design studies. For these reasons, NMR spectroscopy is highly sought after in drug development [ 37 , 38 , 39 , 40 , 41 ], for both molecule identification [ 11 , 13 , 14 , 18 , 42 , 43 , 44 , 45 , 46 ] and structural elucidation [ 15 , 16 , 17 , 45 , 47 , 48 , 49 , 50 , 51 ]. NMR has been successfully applied in stereochemistry [ 52 , 53 , 54 , 55 , 56 ] and isomer determination [ 57 , 58 , 59 , 60 , 61 ], in drug-protein interactions studies [ 62 , 63 , 64 ], and in the evaluation of drug toxicity [ 65 , 66 , 67 , 68 ].…”

Section: Introductionmentioning

confidence: 99%

NMR as a “Gold Standard” Method in Drug Design and Discovery

et al. 2020

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Studying disease models at the molecular level is vital for drug development in order to improve treatment and prevent a wide range of human pathologies. Microbial infections are still a major challenge because pathogens rapidly and continually evolve developing drug resistance. Cancer cells also change genetically, and current therapeutic techniques may be (or may become) ineffective in many cases. The pathology of many neurological diseases remains an enigma, and the exact etiology and underlying mechanisms are still largely unknown. Viral infections spread and develop much more quickly than does the corresponding research needed to prevent and combat these infections; the present and most relevant outbreak of SARS-CoV-2, which originated in Wuhan, China, illustrates the critical and immediate need to improve drug design and development techniques. Modern day drug discovery is a time-consuming, expensive process. Each new drug takes in excess of 10 years to develop and costs on average more than a billion US dollars. This demonstrates the need of a complete redesign or novel strategies. Nuclear Magnetic Resonance (NMR) has played a critical role in drug discovery ever since its introduction several decades ago. In just three decades, NMR has become a “gold standard” platform technology in medical and pharmacology studies. In this review, we present the major applications of NMR spectroscopy in medical drug discovery and development. The basic concepts, theories, and applications of the most commonly used NMR techniques are presented. We also summarize the advantages and limitations of the primary NMR methods in drug development.

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Quantification of mixtures of analogues of illicit substances by benchtop NMR spectroscopy

Lee

Matviychuk

Bogun

et al. 2022

Journal of Magnetic Resonance

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Band‐selective excitation NMR spectroscopy and quantitative time‐domain analysis using Complete Reduction to Amplitude‐Frequency Table (CRAFT) to determine distribution coefficients during drug development

Cited by 4 publications

References 35 publications

An easy‐to‐use and general nuclear magnetic resonance method for the determination of partition coefficients of drugs and natural products

An easy‐to‐use and general nuclear magnetic resonance method for the determination of partition coefficients of drugs and natural products

NMR as a “Gold Standard” Method in Drug Design and Discovery

Quantification of mixtures of analogues of illicit substances by benchtop NMR spectroscopy

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