Quantitative structure–activity relationships of xanthen-3-one and xanthen-1,8-dione derivatives and design of new compounds with enhanced antiproliferative activity on HeLa cervical cancer cells

Zukić, Selma; Oljačić, Slavica; Nikolic, Katarina; Veljović, Elma; Špirtović-Halilović, Selma; Osmanović, Amar; Završnik, Davorka

doi:10.1080/07391102.2020.1775125

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Cited by 3 publications

(1 citation statement)

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“…1). 1,2 These are privileged scaffolds known to have valuable biological properties such as anti-cancer, 3 anti-microbial, 4 anti-parasitic, 5 anti-tumor, 6 anti-proliferative, 7 anti-inflammatory, antioxidant, 8 etc . In addition to these properties, thioxanthene and its analogues are used for developing neuroleptic and anti-depressive drugs.…”

Section: Introductionmentioning

confidence: 99%

Acid-catalysed intramolecular Friedel–Crafts annulation of hetero-atom-functionalized para-quinone methides: access to O-, S- and N-based heterocycles

et al. 2023

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Section: Introductionmentioning

confidence: 99%

Acid-catalysed intramolecular Friedel–Crafts annulation of hetero-atom-functionalized para-quinone methides: access to O-, S- and N-based heterocycles

et al. 2023

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Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives

Zukić

Maran

2020

SAR and QSAR in Environmental Research

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Data-Driven Modelling of Substituted Pyrimidine and Uracil-Based Derivatives Validated with Newly Synthesized and Antiproliferative Evaluated Compounds

Zukić,

Osmanović,

Harej Hrkać

et al. 2024

IJMS

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The pyrimidine heterocycle plays an important role in anticancer research. In particular, the pyrimidine derivative families of uracil show promise as structural scaffolds relevant to cervical cancer. This group of chemicals lacks data-driven machine learning quantitative structure-activity relationships (QSARs) that allow for generalization and predictive capabilities in the search for new active compounds. To achieve this, a dataset of pyrimidine and uracil compounds from ChEMBL were collected and curated. A workflow was developed for data-driven machine learning QSAR using an intuitive dataset design and forwards selection of molecular descriptors. The model was thoroughly externally validated against available data. Blind validation was also performed by synthesis and antiproliferative evaluation of new synthesized uracil-based and pyrimidine derivatives. The most active compound among new synthesized derivatives, 2,4,5-trisubstituted pyrimidine was predicted with the QSAR model with differences of 0.02 compared to experimentally tested activity.

show abstract

Quantitative structure–activity relationships of xanthen-3-one and xanthen-1,8-dione derivatives and design of new compounds with enhanced antiproliferative activity on HeLa cervical cancer cells

Cited by 3 publications

References 42 publications

Acid-catalysed intramolecular Friedel–Crafts annulation of hetero-atom-functionalized para-quinone methides: access to O-, S- and N-based heterocycles

Acid-catalysed intramolecular Friedel–Crafts annulation of hetero-atom-functionalized para-quinone methides: access to O-, S- and N-based heterocycles

Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives

Data-Driven Modelling of Substituted Pyrimidine and Uracil-Based Derivatives Validated with Newly Synthesized and Antiproliferative Evaluated Compounds

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