In Silico Design and Evaluation of Quinone Methide Oxime Derivatives as Potential Non-Covalent Steroid Sulfatase Inhibitors.

Dmytro Khylyuk, Oleg M Demchuk, Sergii Holota, Dagmara Otto-Ślusarczyk, Marta Struga, Franciszek Burdan, Monika Wujec

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0citing papers in PubMed

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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

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3 · Its place in the literature

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0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

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5 · Who and what money

Authors and funding

7 authors.

Dmytro KhylyukChair and Department of Organic Chemistry, Medical University of Lublin, ul. Chodźki 4a, 20-093 Lublin, Poland.ORCID 0000-0001-9306-7463

Oleg M DemchukFaculty of Medicine, The John Paul II Catholic University of Lublin, Konstantynow 1J, 20-708 Lublin, Poland.ORCID 0000-0002-5571-1593

Sergii HolotaDepartment of Pharmaceutical, Organic and Bioorganic Chemistry, Danylo Halytsky Lviv National Medical University, 69 Pekarska St., 79010 Lviv, Ukraine.ORCID 0000-0002-9892-437X

Dagmara Otto-ŚlusarczykDepartment of Biochemistry, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland.

Marta StrugaDepartment of Biochemistry, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland.ORCID 0000-0002-0181-3607

Franciszek BurdanDepartment of Human Anatomy, Medical University of Lublin, 4 Jaczewski Street, 20-090 Lublin, Poland.

Monika WujecChair and Department of Organic Chemistry, Medical University of Lublin, ul. Chodźki 4a, 20-093 Lublin, Poland.ORCID 0000-0001-9816-1934

Funding

National Science Centre 2019/33/B/NZ7/01608

6 · The paper itself

Abstract

Steroid sulfatase (STS) plays a crucial role in intratumoral estrogen biosynthesis and represents an attractive therapeutic target in estrogen receptor-positive breast cancer. In this study, a new series of potential STS inhibitors based on the quinone methide oxime scaffold, precisely 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-phenylacetonitrile framework, were designed and evaluated using an integrated in silico approach. A virtual library comprising 216 compounds (including syn/anti isomers) was screened by molecular docking against the human STS crystal structure (PDB ID: 8EG3). The binding affinities ranged from -7.077 to -9.726 kcal·mol

Indexed as

Drug DesignEnzyme InhibitorsIndolequinonesOximesSteryl-SulfataseCatalytic DomainComputer SimulationHumansLigandsMolecular Docking SimulationMolecular Dynamics SimulationMolecular StructureStructure-Activity RelationshipEnzyme InhibitorsIndolequinonesLigandsOximesquinone methideSteryl-Sulfatasebreast cancerin silico drug designquinone methide oximessteroid sulfatasesulfatase inhibitors

Identifiers

PMID42588461

DOI10.3390/molecules31152612

PMCPMC13468570

What OpenQuestion holds

Textmetadata

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None linked

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.