QSAR modeling and structure based virtual screening of new PI3K/mTOR inhibitors as potential anticancer agents
Authorized Users Only
2017
Authors
Oluić, JelenaNikolić, Katarina
Vučićević, Jelica
Gagić, Žarko
Filipić, Slavica
Agbaba, Danica
Conference object (Published version)
Metadata
Show full item recordAbstract
Phosphatidylinositol-3-kinase (PI3K) / mammalian target of rapamycin (mTOR) kinases belong to the phosphatidylinositol-3-kinase-related kinase (PIKK) family of kinases. Dysregulation of PI3K/mTOR signaling pathway is often detected in various types of malignancies and is correlated with a poor prognosis. PI3K and mTOR share considerable homology in the structure of their active sites and rational advantages of dual inhibition of PI3K/mTOR are known. In order to identify the most important structural determinants that influence antiproliferative activity, 3D-QSAR (quantitative structure activity relationship) studies were performed on two groups of structurally diverse PI3K/mTOR inhibitors. Created QSAR models passed internal and external validation allowing the reliable activity prediction of new PI3K/mTOR inhibitors that were designed based on the obtained 3D-pharmacophores. Initial pool of designed compounds was subjected to structure based virtual screening in order to select the be...st candidates. Results of this study may be very helpful in further discovery of selective PI3K/mTOR dual inhibitors as novel antineoplastics.
Source:
Proceedings of the International Conference on Medical and Biological Engineering 2017 (Cmbebih 2017, 2017, 62, 379-383Publisher:
- Springer-Verlag Singapore Pte Ltd, Singapore
Funding / projects:
DOI: 10.1007/978-981-10-4166-2_58
ISSN: 1680-0737
WoS: 000462537100058
Scopus: 2-s2.0-85015991968
Collections
Institution/Community
PharmacyTY - CONF AU - Oluić, Jelena AU - Nikolić, Katarina AU - Vučićević, Jelica AU - Gagić, Žarko AU - Filipić, Slavica AU - Agbaba, Danica PY - 2017 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2960 AB - Phosphatidylinositol-3-kinase (PI3K) / mammalian target of rapamycin (mTOR) kinases belong to the phosphatidylinositol-3-kinase-related kinase (PIKK) family of kinases. Dysregulation of PI3K/mTOR signaling pathway is often detected in various types of malignancies and is correlated with a poor prognosis. PI3K and mTOR share considerable homology in the structure of their active sites and rational advantages of dual inhibition of PI3K/mTOR are known. In order to identify the most important structural determinants that influence antiproliferative activity, 3D-QSAR (quantitative structure activity relationship) studies were performed on two groups of structurally diverse PI3K/mTOR inhibitors. Created QSAR models passed internal and external validation allowing the reliable activity prediction of new PI3K/mTOR inhibitors that were designed based on the obtained 3D-pharmacophores. Initial pool of designed compounds was subjected to structure based virtual screening in order to select the best candidates. Results of this study may be very helpful in further discovery of selective PI3K/mTOR dual inhibitors as novel antineoplastics. PB - Springer-Verlag Singapore Pte Ltd, Singapore C3 - Proceedings of the International Conference on Medical and Biological Engineering 2017 (Cmbebih 2017 T1 - QSAR modeling and structure based virtual screening of new PI3K/mTOR inhibitors as potential anticancer agents VL - 62 SP - 379 EP - 383 DO - 10.1007/978-981-10-4166-2_58 ER -
@conference{ author = "Oluić, Jelena and Nikolić, Katarina and Vučićević, Jelica and Gagić, Žarko and Filipić, Slavica and Agbaba, Danica", year = "2017", abstract = "Phosphatidylinositol-3-kinase (PI3K) / mammalian target of rapamycin (mTOR) kinases belong to the phosphatidylinositol-3-kinase-related kinase (PIKK) family of kinases. Dysregulation of PI3K/mTOR signaling pathway is often detected in various types of malignancies and is correlated with a poor prognosis. PI3K and mTOR share considerable homology in the structure of their active sites and rational advantages of dual inhibition of PI3K/mTOR are known. In order to identify the most important structural determinants that influence antiproliferative activity, 3D-QSAR (quantitative structure activity relationship) studies were performed on two groups of structurally diverse PI3K/mTOR inhibitors. Created QSAR models passed internal and external validation allowing the reliable activity prediction of new PI3K/mTOR inhibitors that were designed based on the obtained 3D-pharmacophores. Initial pool of designed compounds was subjected to structure based virtual screening in order to select the best candidates. Results of this study may be very helpful in further discovery of selective PI3K/mTOR dual inhibitors as novel antineoplastics.", publisher = "Springer-Verlag Singapore Pte Ltd, Singapore", journal = "Proceedings of the International Conference on Medical and Biological Engineering 2017 (Cmbebih 2017", title = "QSAR modeling and structure based virtual screening of new PI3K/mTOR inhibitors as potential anticancer agents", volume = "62", pages = "379-383", doi = "10.1007/978-981-10-4166-2_58" }
Oluić, J., Nikolić, K., Vučićević, J., Gagić, Ž., Filipić, S.,& Agbaba, D.. (2017). QSAR modeling and structure based virtual screening of new PI3K/mTOR inhibitors as potential anticancer agents. in Proceedings of the International Conference on Medical and Biological Engineering 2017 (Cmbebih 2017 Springer-Verlag Singapore Pte Ltd, Singapore., 62, 379-383. https://doi.org/10.1007/978-981-10-4166-2_58
Oluić J, Nikolić K, Vučićević J, Gagić Ž, Filipić S, Agbaba D. QSAR modeling and structure based virtual screening of new PI3K/mTOR inhibitors as potential anticancer agents. in Proceedings of the International Conference on Medical and Biological Engineering 2017 (Cmbebih 2017. 2017;62:379-383. doi:10.1007/978-981-10-4166-2_58 .
Oluić, Jelena, Nikolić, Katarina, Vučićević, Jelica, Gagić, Žarko, Filipić, Slavica, Agbaba, Danica, "QSAR modeling and structure based virtual screening of new PI3K/mTOR inhibitors as potential anticancer agents" in Proceedings of the International Conference on Medical and Biological Engineering 2017 (Cmbebih 2017, 62 (2017):379-383, https://doi.org/10.1007/978-981-10-4166-2_58 . .