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
Аутори
Zukić, SelmaOljačić, Slavica
Nikolić, Katarina
Veljović, Elma
Špirtović- Halilović, Selma
Osmanović, Amar
Završnik, Davorka
Чланак у часопису (Рецензирана верзија)
Метаподаци
Приказ свих података о документуАпстракт
Xanthene derivatives have become a group of molecules of great importance in discovering of
new anticancer drugs. Recent studies of our group performed on xanthen-3-one and xanthen-
1,8-dione derivatives have shown their antiproliferative activity on HeLa cervical cell lines.
Obtained IC50 values together with calculated molecular descriptors were subjected to
Quantitative Structure-Activity Relationship (QSAR) study in order to identify the most relevant molecular features responsible for the observed antiproliferative activity of
compounds. Partial Least Square statistical method and the same training and test set were used
to obtained statistical parameters for internal and external validation in 2D- and 3D- QSAR
study. The obtained QSAR models have shown next results: 2D-QSAR: R2=0.741, Q2=0.792,
R2
pred=0.875 and 3D-QSAR: R2=0.83, Q2=0.951, R2
pred=0.769. Based on the performed QSAR
analysis and calculated ADMET properties, novel xanthene derivatives with enhanced
anti...proliferative activity were designed.
Кључне речи:
xanthene / HeLa / antiproliferative activity / QSAR / ADMETИзвор:
Journal of Biomolecular Structure and Dynamics, 2021, 39, 11, 4026-4036Издавач:
- Taylor & Francis
Финансирање / пројекти:
- Синтеза, квантитативни однос између структуре и дејства, физичко-хемијска карактеризација и анализа фармаколошки активних супстанци (RS-MESTD-Basic Research (BR or ON)-172033)
Напомена:
- This is the peer-reviewed version of the following article: Zukić, S.; Oljacic, S.; Nikolic, K.; Veljović, E.; Špirtović-Halilović, S.; Osmanović, A.; Završnik, D. 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. J. Biomol. Struct. Dyn. 2021, 39 (11), 4026–4036. https://doi.org/10.1080/07391102.2020.1775125
DOI: 10.1080/07391102.2020.1775125
ISSN: 0739-1102
PubMed: 32462973
WoS: 000545084600001
Scopus: 2-s2.0-85087018389
Институција/група
PharmacyTY - JOUR AU - Zukić, Selma AU - Oljačić, Slavica AU - Nikolić, Katarina AU - Veljović, Elma AU - Špirtović- Halilović, Selma AU - Osmanović, Amar AU - Završnik, Davorka PY - 2021 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5153 AB - Xanthene derivatives have become a group of molecules of great importance in discovering of new anticancer drugs. Recent studies of our group performed on xanthen-3-one and xanthen- 1,8-dione derivatives have shown their antiproliferative activity on HeLa cervical cell lines. Obtained IC50 values together with calculated molecular descriptors were subjected to Quantitative Structure-Activity Relationship (QSAR) study in order to identify the most relevant molecular features responsible for the observed antiproliferative activity of compounds. Partial Least Square statistical method and the same training and test set were used to obtained statistical parameters for internal and external validation in 2D- and 3D- QSAR study. The obtained QSAR models have shown next results: 2D-QSAR: R2=0.741, Q2=0.792, R2 pred=0.875 and 3D-QSAR: R2=0.83, Q2=0.951, R2 pred=0.769. Based on the performed QSAR analysis and calculated ADMET properties, novel xanthene derivatives with enhanced antiproliferative activity were designed. PB - Taylor & Francis T2 - Journal of Biomolecular Structure and Dynamics T1 - 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 VL - 39 IS - 11 SP - 4026 EP - 4036 DO - 10.1080/07391102.2020.1775125 ER -
@article{ author = "Zukić, Selma and Oljačić, Slavica and Nikolić, Katarina and Veljović, Elma and Špirtović- Halilović, Selma and Osmanović, Amar and Završnik, Davorka", year = "2021", abstract = "Xanthene derivatives have become a group of molecules of great importance in discovering of new anticancer drugs. Recent studies of our group performed on xanthen-3-one and xanthen- 1,8-dione derivatives have shown their antiproliferative activity on HeLa cervical cell lines. Obtained IC50 values together with calculated molecular descriptors were subjected to Quantitative Structure-Activity Relationship (QSAR) study in order to identify the most relevant molecular features responsible for the observed antiproliferative activity of compounds. Partial Least Square statistical method and the same training and test set were used to obtained statistical parameters for internal and external validation in 2D- and 3D- QSAR study. The obtained QSAR models have shown next results: 2D-QSAR: R2=0.741, Q2=0.792, R2 pred=0.875 and 3D-QSAR: R2=0.83, Q2=0.951, R2 pred=0.769. Based on the performed QSAR analysis and calculated ADMET properties, novel xanthene derivatives with enhanced antiproliferative activity were designed.", publisher = "Taylor & Francis", journal = "Journal of Biomolecular Structure and Dynamics", title = "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", volume = "39", number = "11", pages = "4026-4036", doi = "10.1080/07391102.2020.1775125" }
Zukić, S., Oljačić, S., Nikolić, K., Veljović, E., Špirtović- Halilović, S., Osmanović, A.,& Završnik, D.. (2021). 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. in Journal of Biomolecular Structure and Dynamics Taylor & Francis., 39(11), 4026-4036. https://doi.org/10.1080/07391102.2020.1775125
Zukić S, Oljačić S, Nikolić K, Veljović E, Špirtović- Halilović S, Osmanović A, Završnik D. 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. in Journal of Biomolecular Structure and Dynamics. 2021;39(11):4026-4036. doi:10.1080/07391102.2020.1775125 .
Zukić, Selma, Oljačić, Slavica, Nikolić, Katarina, Veljović, Elma, Špirtović- Halilović, Selma, Osmanović, Amar, Završnik, Davorka, "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" in Journal of Biomolecular Structure and Dynamics, 39, no. 11 (2021):4026-4036, https://doi.org/10.1080/07391102.2020.1775125 . .