First Experimental Quantitative Charge Density Studies of Advanced Intermediate of Vitamin D Analogues.

Monika Wanat, Maura Malinska, Andrzej Kutner, Krzysztof Woźniak

Open access · goldAbstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2022. 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

0.2field-weighted citation impact, top 54% 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, 1 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 2 institutions in 1 country.

Monika WanatBiological and Chemical Research Centre, Department of Chemistry, University of Warsaw, 101 Żwirki i Wigury, 02-089 Warsaw, Poland.ORCID 0000-0003-3257-1986

Maura MalinskaBiological and Chemical Research Centre, Department of Chemistry, University of Warsaw, 101 Żwirki i Wigury, 02-089 Warsaw, Poland.ORCID 0000-0002-7138-7041

Andrzej KutnerDepartment of Bioanalysis and Drug Analysis, Faculty of Pharmacy, Medical University of Warsaw, 1 Stefana Banacha, 02-097 Warsaw, Poland.ORCID 0000-0002-9518-4142

Krzysztof WoźniakBiological and Chemical Research Centre, Department of Chemistry, University of Warsaw, 101 Żwirki i Wigury, 02-089 Warsaw, Poland.ORCID 0000-0002-0277-294X

University of Warsaw · PLMedical University of Warsaw · PL

Funding

Foundation for Polish Science Core Facility for crystallographic and biophysical research to support the development of me-dicinal productsJapan Synchrotron Research Institute, BL02B1 beamline of Spring-8 (proposal No. 2019A1069Marie Curie Initial Training Network DECIDE Grant No. 315902Medical University of Warsaw IDUB grant Development of the structure of new analogues, vitamin D as a treatment to improve the state of the art of ovarian cancer therapyPolish National Science Centre (NCN) Etiuda grant No. DEC-2019/32/T/ST4/00086University of Warsaw IDUB grant Development of the structure of new analogues, vitamin D as a treatment to improve the state of the art of ovarian cancer therapyWCSS and PLGrid infrastructure grant no. 15

6 · The paper itself

Abstract

Vitamins D are a group of fat-soluble secosteroids which play a regulatory role in the functioning of most cells. Rational design of new vitamin D analogs, of increased therapeutic potency and lowered calcemic side effects, requires high-resolution initial structures and a deep understanding of interactions with the molecular targets. In this paper, using quantum crystallography, we present the first determination of the experimental quantitative charge density of an advanced intermediate of vitamin D analogues as well as a reconstruction of the theoretical electron density of final vitamin D analogues. Application of these methods allows for topological and electrostatic interaction energy analysis. We showed that the A-ring chair conformation has a significant influence on the topological properties of vitamin D compounds. Moreover, the interactions between the CD-ring and side-chain additionally stabilize the crystal structure. These results are supported by our theoretical calculations and previous biological studies.

Indexed as

Receptors, CalcitriolVitamin DCholecalciferolMolecular ConformationVitaminsCholecalciferolReceptors, CalcitriolVitamin DVitaminselectron densityelectrostatic interactionsvitamin D

Identifiers

PMID35335121

DOI10.3390/molecules27061757

PMCPMC8951618

OpenAlexW4220694938

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.