Extended Lifetime of Molecules Adsorbed onto Excipients Drives Nucleation in Heterogeneous Crystallization.

Pierre-Andre Cazade, Vivek Verma, Benjamin K Hodnett, Damien Thompson

Open access · hybridAbstract read

In one paragraph

Article in Crystal growth & design, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it

0cells of the map it votes in

0citing papers in PubMed

0.5field-weighted citation impact, top 45% of its field

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed, 6 citations in OpenAlex.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

4 authors at 1 institution in 1 country.

Pierre-Andre CazadeDepartment of Physics and the Synthesis and Solid State Pharmaceutical Centre, Bernal Institute, University of Limerick, Limerick V94 T9PX, Ireland.ORCID 0000-0002-6860-4658

Vivek VermaDepartment of Chemical Sciences and the Synthesis and Solid State Pharmaceutical Centre, Bernal Institute, University of Limerick, Limerick V94 T9PX, Ireland.ORCID 0000-0001-9635-8346

Benjamin K HodnettDepartment of Chemical Sciences and the Synthesis and Solid State Pharmaceutical Centre, Bernal Institute, University of Limerick, Limerick V94 T9PX, Ireland.

Damien ThompsonDepartment of Physics and the Synthesis and Solid State Pharmaceutical Centre, Bernal Institute, University of Limerick, Limerick V94 T9PX, Ireland.ORCID 0000-0003-2340-5441

University of Limerick · IE

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Monte Carlo (MC) and molecular dynamics (MD) computer simulations were used to investigate the role of adsorption during seeded and heterogeneous crystallization. The simulations characterized the range of adsorption energies and configurations encountered during adsorption of individual molecules of active pharmaceutical ingredients (APIs), with varying hydrogen-bonding tendencies, onto seed and heterosurfaces. Specifically, the adsorption of acetaminophen (AAP), carbamazepine (CBMZ), fenofibrate (FF), phenylbutazone (PBZ), clozapine (CPB), and risperidone (RIS) was simulated on selected crystallographic facets of their own crystals as examples of seeded crystallizations and on lactose or microcrystalline cellulose (MCC) substrates as heterosurfaces. The MC screening provided adsorption enthalpies in the range of -59 to -155 kJ mol

Identifiers

PMID35140546

DOI10.1021/acs.cgd.0c01532

PMCPMC8816350

OpenAlexW3135211106

What OpenQuestion holds

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LicenceCC BY

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.