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RESEARCH / LITERATURE

Research Literature

Find research, methods, and reviews across our scientific fields.

One collection · Original publication dates · Authors, journals & DOIs

All publications 147

Duplicate DOIs are merged. This is a selected collection, not an exhaustive bibliography.

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Methods
Organic Letters

Structural Elucidation and Absolute Stereochemistry for Pharma Compounds Using MicroED

Lygia Silva de Moraes; Jessica E. Burch; David A. Delgadillo; Isabel Hernandez Rodriguez; Huanghao Mai; Austin G. Smith; Seb Caille; Shawn D. Walker; Ryan P. Wurz; Victor J. Cee; Jose A. Rodriguez; Dan Gostovic; Kyle Quasdorf; Hosea M. Nelson

This industry-linked evaluation examined 30 samples from Amgen process and medicinal chemistry groups. Fifteen crystal structures were elucidated using 40 hours of microscope time. For the chiral compounds whose structures were solved, dynamical refinement assigned the correct absolute stereochemistry. The study provides an observed sample-set outcome rather than a universal success rate for pharmaceutical materials.

MicroED structure determination
Read guide →Original paper ↗

DOI: 10.1021/acs.orglett.4c01865

Original research
Chemical and Pharmaceutical Bulletin

Rapid Structure Determination of Ranitidine Hydrochloride API in Two Crystal Forms Using Microcrystal Electron Diffraction

Hidetomo Yokoo; Yoshitaka Aoyama; Takashi Matsumoto; Eiichi Yamamoto; Nahoko Uchiyama; Yosuke Demizu

Researchers used MicroED to determine the crystal structures of ranitidine hydrochloride Forms 1 and 2. The resulting structures agreed with previously reported X-ray diffraction structures. The work presents a focused pharmaceutical proof of applicability for small-quantity or microcrystalline API samples, while retaining the need to control crystal form, hydration, and residual solvents through complementary quality assessments.

MicroED structure determinationPharmaceutical solid state
Read guide →Original paper ↗

DOI: 10.1248/cpb.c23-00745

Reviews & perspectives
Acta Crystallographica Section C

Applying 3D ED/MicroED workflows toward the next frontiers

Mahira Aragon; Sarah E. J. Bowman; Chun-Hsing Chen; et al.

This community overview summarizes developments discussed at a MicroED symposium and workshop. It covers access to instrumentation, small-molecule and biomolecular applications, data collection, processing software, reporting, and validation. For pharmaceutical readers, it helps connect individual experimental demonstrations to the operational requirements of a complete workflow, without presenting an industrial validation study.

MicroED structure determination
Read guide →Original paper ↗

DOI: 10.1107/s2053229624004078

Original research
Advanced Biology

Polymorphic Structure Determination of the Macrocyclic Drug Paritaprevir by MicroED

Guanhong Bu; Emma Danelius; Lianne H.E. Wieske; Tamir Gonen

Researchers determined two polymorphic crystal structures of the oral macrocyclic drug paritaprevir within the same MicroED experiment. The forms differed in macrocycle and substituent conformations. Docking suggested that one conformation could fit the viral protease binding pocket. The structural and computational results inform conformational analysis but do not establish a difference in clinical performance between polymorphs.

MicroED structure determinationPharmaceutical solid state
Read guide →Original paper ↗

DOI: 10.1002/adbi.202300570

Original research
Angewandte Chemie International Edition

Phase Identification and Discovery of an Elusive Polymorph of Drug‐Polymer Inclusion Complex Using Automated 3D Electron Diffraction

Molly Lightowler; Shuting Li; Xiao Ou; Jungyoun Cho; Binbin Liu; Ao Li; Gerhard Hofer; Jiaoyan Xu; Taimin Yang; Xiaodong Zou; Ming Lu; Hongyi Xu

An automated low-dose 3D electron diffraction workflow identified six phases in a melt-crystallized griseofulvin–polyethylene glycol system. More than 230 datasets were collected and processed in three days. The researchers resolved known drug polymorphs and inclusion complexes alongside an elusive new inclusion-complex phase, then related the two inclusion-complex polymorphs to their structural stability differences.

MicroED structure determinationPharmaceutical solid state
Read guide →Original paper ↗

DOI: 10.1002/anie.202317695

Original research
New England Journal of Medicine

An Oral Interleukin-23–Receptor Antagonist Peptide for Plaque Psoriasis

Robert Bissonnette; Andreas Pinter; Laura K Ferris; Sascha Gerdes; Phoebe Rich; Ronald Vender; Megan Miller; Yaung-Kaung Shen; Arun Kannan; Shu Li; Cynthia DeKlotz; Kim Papp

A randomized phase 2 study evaluated oral JNJ-77242113, an IL-23 receptor antagonist peptide, against placebo for 16 weeks in plaque psoriasis. The study reported a dose-response relationship for skin improvement. This is candidate-specific human evidence; it does not establish oral bioavailability or clinical success for other cyclic peptides.

Oral cyclic peptides
Read guide →Original paper ↗

DOI: 10.1056/nejmoa2308713

Reviews & perspectives
Current Opinion in Structural Biology

Advances and applications of microcrystal electron diffraction (MicroED)

Alison Haymaker; Brent L. Nannenga

The review describes MicroED methodology and recent advances across small organic molecules, materials, and biological structures. It explains how diffraction from very small crystals extends the experimental toolkit. Pharmaceutical readers can use it for broader methodological context, while recognizing that its cross-disciplinary examples do not constitute a dedicated benchmark of routine API polymorph screening.

MicroED structure determination
Read guide →Original paper ↗

DOI: 10.1016/j.sbi.2023.102741

Original research
Advanced Science

Distinct Conformations of Mirabegron Determined by MicroED

Jieye Lin; Johan Unge; Tamir Gonen

MicroED analysis of mirabegron nanocrystals revealed two molecular conformers within the asymmetric unit and a hydrogen-bonded packing arrangement. The authors compared these solid-state conformations with a previously reported receptor-bound model and discussed differences. The two conformers are not, by themselves, evidence of two separate polymorphs; the study concerns molecular conformation within the observed crystal structure.

MicroED structure determinationPharmaceutical solid state
Read guide →Original paper ↗

DOI: 10.1002/advs.202304476

Original research
Crystal Growth & Design

Structure Elucidation of Olanzapine Molecular Salts by Combining Mechanochemistry and Micro-Electron Diffraction

Diptajyoti Gogoi; Toshiyuki Sasaki; Takanori Nakane et al.

The authors combined liquid-assisted grinding with MicroED to characterize olanzapine molecular salts that had resisted suitable single-crystal growth. The approach also identified minor impurity structures within bulk solids. This pharmaceutical example links mechanochemical preparation to structure determination, while showing that crystallinity alone does not guarantee success with conventional single-crystal X-ray analysis.

MicroED structure determinationPharmaceutical solid state
Read guide →Original paper ↗

DOI: 10.1021/acs.cgd.3c00432

Methods
Nature Chemistry

Accurate structure models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data

Paul B. Klar; Yaşar Krysiak; Hongyi Xu; et al.

The authors incorporated multiple-scattering effects into continuous-rotation 3D electron diffraction refinement. Comparisons across 12 compounds improved structural models, and absolute-structure assignments were evaluated using 58 crystals of nine chiral compounds. The work provides a methodological basis for stereochemical assignment; its benchmark does not establish a universal success rate for pharmaceutical samples.

MicroED structure determination
Read guide →Original paper ↗

DOI: 10.1038/s41557-023-01186-1

Original research
Angewandte Chemie International Edition

The Elusive Structure of Levocetirizine Dihydrochloride Determined by Electron Diffraction

Durga Prasad Karothu; Zainab Alhaddad; Christian R. Göb et al.

The crystal structure of levocetirizine dihydrochloride was determined by 3D ED/MicroED from crystalline powder extracted from commercially available tablets. Dynamical refinement also supported its absolute configuration. The study provides an example of identifying and characterizing an API within a microcrystalline mixture, without requiring the growth of large single crystals or implying that every formulated product is equally accessible.

MicroED structure determinationPharmaceutical solid state
Read guide →Original paper ↗

DOI: 10.1002/anie.202303761

Reviews & perspectives
Current Opinion in Structural Biology

MicroED in drug discovery

Emma Danelius; Khushboo Patel; Brenda Gonzalez et al.

This review connects advances in MicroED with examples spanning small molecules, peptides, and protein structures relevant to drug discovery. It explains how nanocrystalline material changes the range of accessible structural problems and surveys representative applications. The article is a guide to the evolving evidence base, rather than a new validation study or a general claim of routine success for every pharmaceutical sample.

MicroED structure determination
Read guide →Original paper ↗

DOI: 10.1016/j.sbi.2023.102549

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