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A Theme Issue in Honor of Professor Gary E. Martin's 75th Birthday

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Bioorganic Chemistry".

Deadline for manuscript submissions: closed (31 December 2025) | Viewed by 3744

Special Issue Editors


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Guest Editor
Department of Chemistry and Biochemistry, University of North Carolina Wilmington, Wilmington, NC, USA
Interests: application of novel screening technologies for marine natural products drug discovery; atructure determination of marine and terrestrial natural products; application and method development in NMR spectroscopy; online organic reaction and bioprocess monitoring & mechanistic studies; chemical ecological studies in the context of drug discovery

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Guest Editor
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia
Interests: computational NMR; natural compounds; stereochemical studies
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Special Issue Information

Dear Colleagues,

It is our pleasure to introduce this issue of Molecules, which is dedicated to Professor Gary Martin in honor of his 75th birthday. We have collaborated with Gary for many years in the field of experimentally based NMR and computational chemistry and have produced a number of joint publications and attended a number of the same periodical NMR meetings, like SMASH, ENC, and ISMAR in Asilomar. Gary Martin is a prominent figure in the field of NMR. He received his Ph.D. degree in pharmaceutical sciences from the University of Kentucky in 1976. Several years ago, he retired from the Structure Elucidation Group at Merck & Co. Inc. (known as MSD outside the USA) but continued researching and teaching the NMR spectroscopy of natural products. He now holds the position of Adjunct Professor of Chemistry at Seton Hall University and the Stevens Institute of Technology. The NMR of natural products is one of Gary’s main passions, and his achievements in this field are of great practical guidance to many researchers working in this area. For many years he has investigated the utilization of NMR pulse sequences for the unequivocal identification of molecular constitutions and configurations using isotropic and anisotropic NMR data, including residual dipolar couplings and residual chemical shift anisotropy. Gary Martin, the 2018 recipient of the Shoolery Award and EAS Award for Outstanding Achievements in Magnetic Resonance, is the author of more than 300 publications including books, book chapters, reviews, and research papers, which have had an enormous impact on the current state of NMR spectroscopy worldwide. Happy Birthday, Gary!

Prof. Dr. R. Thomas Williamson
Prof. Dr. Leonid B. Krivdin
Guest Editors

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Keywords

  • NMR
  • pulse sequences
  • natural products
  • pharmaceuticals
  • anisotropic NMR
  • CASE
  • DFT

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Published Papers (3 papers)

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Research

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11 pages, 2427 KB  
Article
A 5-Br-1-Propylisatin Derivative as a Promising BRD9 Ligand: Insights from Computational and STD NMR Investigation
by Erica Gazzillo, Gabriel Rocha, Maria Giovanna Chini, Gianluigi Lauro, Jesús Angulo and Giuseppe Bifulco
Molecules 2026, 31(4), 582; https://doi.org/10.3390/molecules31040582 - 7 Feb 2026
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Abstract
Bromodomain-containing protein 9 (BRD9) belongs to the non-canonical BAF chromatin remodeling complex and represents a relevant therapeutic target in pathologies featuring dysregulated epigenetic control. The absence of clinically validated inhibitors and the need for diversified chemical entities highlight the interest in identifying new [...] Read more.
Bromodomain-containing protein 9 (BRD9) belongs to the non-canonical BAF chromatin remodeling complex and represents a relevant therapeutic target in pathologies featuring dysregulated epigenetic control. The absence of clinically validated inhibitors and the need for diversified chemical entities highlight the interest in identifying new scaffolds targeting this protein. In this study, Saturation Transfer Difference Nuclear Magnetic Resonance (STD NMR) was employed to assess its suitability for characterizing BRD9–ligand interactions within a fragment-based discovery framework. STD NMR conditions were first optimized using the known BRD9 ligand 1, verifying the presence of interaction signals. A pharmacophore-based virtual screening campaign was then performed using libraries of commercially available fragments, leading to the selection of a novel isatin derivative, i.e., compound 2, whose binding was demonstrated in AlphaScreen assays. STD NMR experiments provided epitope mapping consistent with the predicted binding mode, thus supporting the stability of the interaction in solution. Moreover, a competitive STD experiment demonstrated displacement of 2 by a reference ligand, confirming the binding within the canonical BRD9 pocket. Overall, this study establishes STD NMR as a reliable approach for probing BRD9–ligand interactions and for the identification and validation of BRD9-targeting scaffolds suitable for future structure-guided optimization. Full article
(This article belongs to the Special Issue A Theme Issue in Honor of Professor Gary E. Martin's 75th Birthday)
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18 pages, 1550 KB  
Article
Ecological Prevalence and Non-Enzymatic Formation of Imidazolium Alkaloids on Moon Snail Egg Collars
by Karla Piedl, Caitlyn O. Agee, Anthony G. Tarulli, Rose Campbell, Paige Banks, Nicklas W. Buchbinder, R. Thomas Williamson and Emily Mevers
Molecules 2026, 31(1), 159; https://doi.org/10.3390/molecules31010159 - 1 Jan 2026
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Abstract
Microorganisms wage constant chemical battles against one another as they compete for space and scarce nutrients, particularly within animal-associated habitats. Here, binary assays were used to investigate chemical interactions among Flavobacteriaceae within Neverita delessertiana egg collars, a moon snail common to the Gulf [...] Read more.
Microorganisms wage constant chemical battles against one another as they compete for space and scarce nutrients, particularly within animal-associated habitats. Here, binary assays were used to investigate chemical interactions among Flavobacteriaceae within Neverita delessertiana egg collars, a moon snail common to the Gulf Coast. Analysis of 140 distinct pairings revealed eight that exhibited growth-inhibitory activity. Chemical evaluation of the crude extract from Cellulophaga omnivescoria EM610, which inhibited the growth of three other Flavobacteriaceae, resulted in the isolation of bacillimidazoles A (1) and E (2), two previously characterized metabolites, isolated from a marine Bacillus species. Further work demonstrated that these compounds are readily formed spontaneously by condensation of 2,3-butanedione with phenethylamine and/or tryptamine. Tandem mass spectrometry analysis of the chemical extracts of individual moon snail egg collars revealed the presence of bacillimidazole A in 62% of the egg collars. Full article
(This article belongs to the Special Issue A Theme Issue in Honor of Professor Gary E. Martin's 75th Birthday)
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Review

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27 pages, 2780 KB  
Review
The Evolving Landscape of NMR Structural Elucidation
by Josep Saurí
Molecules 2026, 31(5), 888; https://doi.org/10.3390/molecules31050888 - 7 Mar 2026
Viewed by 1740
Abstract
Nuclear Magnetic Resonance (NMR) spectroscopy has long been a cornerstone in the structural elucidation of molecules, offering unique insights into atomic-level connectivity, conformation, and dynamics. Over the past decades, methodological and technological advances have significantly expanded its capabilities and applications. This manuscript charts [...] Read more.
Nuclear Magnetic Resonance (NMR) spectroscopy has long been a cornerstone in the structural elucidation of molecules, offering unique insights into atomic-level connectivity, conformation, and dynamics. Over the past decades, methodological and technological advances have significantly expanded its capabilities and applications. This manuscript charts the evolution of NMR from classical 1D/2D experiments to modern methods empowered by ultrahigh magnetic fields, cryogenic probes, non-uniform sampling, new methodologies, and hyperpolarization. We emphasize the growing synergy between experiment and computation, where automated analysis, quantum chemical calculations, and machine learning are dramatically enhancing the accuracy and efficiency of structure determination. We also highlight NMR’s broadening scope in areas ranging from complex mixtures and natural products to biomolecular and materials science. Full article
(This article belongs to the Special Issue A Theme Issue in Honor of Professor Gary E. Martin's 75th Birthday)
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