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MicroED structure determination 52

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Original research
RSC Advances

40 years later: completion of the structural characterization of the anxiolytic drug buspirone HCl and solid-form landscape expansion

Delbert S. Botes; Mikaela I. Aleman; Alyssa M. Anderson; Pierre Le Maguerès; Kristin M. Hutchins

Electron diffraction established the previously unresolved structure of buspirone hydrochloride Form 2. The study also prepared 15 multicomponent solids, including cocrystals, an ionic cocrystal, and salts, and compared conformations and thermal behavior. This expands structural knowledge of a long-marketed drug and provides a solid-form exploration example without demonstrating improved clinical performance for the newly prepared materials.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1039/d6ra07954g

Original research
Molecular Pharmaceutics

Formulations at the Nanoscale: Multi-dimensional Electron Diffraction of Long-Acting Injectable, Cabotegravir

Helen W. Leung; Royston C. B. Copley; Stephanie Lam; Luca Russo; Simon Fairclough; Duncan N. Johnstone; Paul A. Midgley

This study applied multidimensional electron diffraction to cabotegravir nanocrystals within a long-acting injectable formulation. 3D electron diffraction confirmed a structure consistent with the known X-ray model, while imaging and diffraction linked particle shape to crystal structure and revealed dislocations. The results describe nanoscale structural features that may guide formulation work; improved product performance was not demonstrated.

MicroED structure determinationFormulation Development & Manufacturing
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DOI: 10.1021/acs.molpharmaceut.6c00365

Original research
Journal of Medicinal Chemistry

Discovery of a Quinazoline-Based Nav1.7 Inhibitor with MicroED-Confirmed Absolute Configuration and Oral Efficacy in Rodent Models of Neuropathic Pain

Jae Ho Shim; Pooreum Lim; Sangwoo Woo; Jihye Han; Hyeon Soo Kim

A medicinal-chemistry study developed a chiral quinazoline-based Nav1.7 inhibitor and used MicroED to confirm the lead compound’s absolute configuration. The report combined structure–activity studies with pharmacokinetic and pain-model experiments in rodents. Its pharmaceutical relevance is the stereochemical assignment within a drug-discovery program; the animal findings do not establish analgesic efficacy or safety in patients.

MicroED structure determination
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DOI: 10.1021/acs.jmedchem.6c02422

Methods
ACS Central Science

Room Temperature Structures of Solvated Organic Molecules Enabled by Liquid Cell Electron Diffraction

Niko W. Vlahakis; Krzysztof Konieczny; Cameron W. Flowers; Miguel A. Garcia-Garibay; Jose A. Rodriguez

Liquid cells made from paired carbon grids retained a thin solution layer around microcrystals for room-temperature MicroED. The study obtained atomic structures from solvated organic molecules and pharmaceutical hydrates while using low-dose, rapid, multi-crystal acquisition to limit beam damage. It extends access to hydrated or solvated states, but sample-specific radiation sensitivity and preparation remain important constraints.

MicroED structure determination
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DOI: 10.1021/acscentsci.6c00603

Original research
Journal of Applied Crystallography

Cryo-EM–microcrystal electron diffraction structural elucidation of cefadroxil: nanocrystallographic and neurotherapeutic insights into a β-lactam antibiotic

Saleem Iqbal; Bairong Shen

The authors reported a cryo-MicroED structure of cefadroxil, characterizing its molecular geometry, stereochemistry, and intermolecular packing. The crystallographic model also supported complementary molecular-dynamics analysis. This is a structural case study of an established beta-lactam antibiotic; the accompanying computational work should not be interpreted as clinical evidence of a new neurotherapeutic benefit or a general performance guarantee.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1107/s1600576726003250

Methods
IUCrJ

High-throughput automated molecular replacement for small-molecule MicroED data

Adam Thibodeaux; Guanhong Bu; Lael C. Edwards; Emma Rova Danelius

An automated molecular-replacement workflow solved the electron-diffraction structure of corilagin, a macrocyclic gallotannin that resisted ab initio phasing. Validation used known paritaprevir and grazoprevir structures across several resolution cutoffs. The results suggest an alternative route for flexible or lower-quality small-molecule datasets, with the important condition that chemically appropriate trial conformations must be available.

MicroED structure determination
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DOI: 10.1107/s2052252526002095

Methods
Communications Chemistry

An integrated workflow for the structure elucidation of nanocrystalline powders

Chiara Sabena; Federica Bravetti; Natsuki Miyauchi; Miho Nakafukasako; Yoshitaka Aoyama; Katsuo Asakura; Kiyotaka Konuma; Masahiro Hashimoto; Yusuke Nishiyama; Michele R. Chierotti

An integrated workflow combined MicroED with high-resolution mass spectrometry, database searches, solution and solid-state NMR, and computational calculations. Demonstrations used a pyridoxine–N-acetyl-L-cysteine salt and the peptide fMLF. The approach addressed molecular identity, crystal packing, light-atom assignment, and hydrogen positions, illustrating how complementary measurements can resolve ambiguities that electron diffraction alone may leave in nanocrystalline powders.

MicroED structure determination
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DOI: 10.1038/s42004-026-01902-1

Original research
Small

Rapid Structural Analysis of Natural Products Using MicroED

Jieye Lin; Orel Paz; Johan Unge; Tamir Gonen

Researchers reported MicroED structures for nine chemically diverse natural products whose three-dimensional structures had remained unavailable. The work used microgram quantities and avoided the need to grow large single crystals. It supports MicroED as a practical route for difficult natural-product samples, although the selected examples do not define a universal success rate across all natural products.

MicroED structure determination
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DOI: 10.1002/smll.202511875

Original research
Communications Chemistry

Predicting the ritonavir crisis by revisiting the polymorph landscape with crystal structure prediction and form 4 structure solution

Luca Iuzzolino; Andrew W. Kelly; Mohammad T. Chaudhry; Cristian Jandl; Danny Stam; Alfred Y. Lee

Revisiting ritonavir’s polymorph landscape, the authors examined whether crystal structure prediction could have flagged the risk posed by the less soluble Form 2. They also solved the previously unresolved Form 4 structure using 3D electron diffraction, modeling, and powder X-ray diffraction, finding disorder and thermodynamic instability. The retrospective analysis informs risk assessment rather than guaranteeing future polymorph prediction.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1038/s42004-025-01814-6

Original research
ChemMedChem

Discovery of Oxyacanthine Dihydrochloride Monohydrate Polymorphs from Obfuscated Samples by Microcrystal Electron Diffraction

Jieye Lin; Orel Paz; Johan Unge; Tamir Gonen

MicroED identified two polymorphic structures of oxyacanthine dihydrochloride monohydrate in samples mislabeled as berbamine dihydrochloride. The forms differed principally in the conformation of a tetrahydroisoquinoline ring. Structural, energetic, and packing analyses suggested a thermodynamic preference between them. The study demonstrates how crystallographic analysis can expose both identity problems and polymorphism in complex natural-product samples.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1002/cmdc.202500601

Original research
Crystal Growth & Design

Crystal Structure Determination of Inseparable Polymorphic Mixtures by 3D ED/MicroED

Keiyo Nakai; Kuniyoshi Miki; Takashi Kikuchi; Hiroyasu Sato; Keigo Takahira; Robert Bücker; Akito Sasaki; Atsushi Kaga; Ryo Anzai; Mitsuhisa Yamano

3D ED/MicroED determined casopitant mesylate Forms 1 and 3 from one batch of fine powder containing an inseparable polymorphic mixture. Their structures differed through a small packing shift, explaining their very similar powder X-ray diffraction patterns. The work demonstrates how selecting individual microcrystals can resolve structurally similar phases that remain difficult to separate or distinguish in bulk measurements.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1021/acs.cgd.5c01477

Original research
Chemical and Pharmaceutical Bulletin

Combination of Microcrystal Electron Diffraction and Solid-State NMR for the Structural Determination of Indomethacin–Nicotinamide Co-crystals

Hidetomo Yokoo; Tatsuo Koide; Tamaki Miyazaki; Yoshitaka Aoyama; Yutaro Ogaeri; Eiichi Yamamoto; Yosuke Demizu; Nahoko Uchiyama

This study characterized indomethacin–nicotinamide cocrystals using MicroED together with solid-state NMR, Raman spectroscopy, and powder X-ray diffraction. MicroED supplied the crystal structure, while NMR helped examine molecular interactions. The combined approach addressed properties that individual methods could not establish alone, offering a pharmaceutical cocrystal workflow relevant to API powders and formulations containing excipients.

MicroED structure determinationPharmaceutical solid state
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DOI: 10.1248/cpb.c25-00377

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