TY  - CONF
AU  - Jovanović-Šanta, Suzana S.
AU  - Isenović, Esma R.
AU  - Petrović, Julijana A.
AU  - Dzichenka, Yaraslau U.
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10882
AB  - About 75% of breast cancers express estrogen receptors (ERs), which is a good base for an efficient endocrine therapy. This gives the opportunity for the treatment of patients with antiestrogens, compounds that bind to the ERs and thus compete to estradiol (E2), preventing its action in progression of estrogen-depending cancers. Here we present results of testing the effect of the modified steroids, namely 17-substituted 16-nitrile 16,17-secoestrane compounds on the E2-ER complex forming, its stability, nuclear translocation and binding to DNA. Almost all compounds in moderate to high rate induced lower forming of this complex, destabilizing it – they increased Kd of this complex and decreased number of binding sites. Complex formed in the presence of some test secosteroids could pass to the nucleus, while other compounds inhibited translocation. In the presence of some compounds binding of the formed complex E2-ER to DNA was noticed. Docking followed molecular dynamics simulation was performed to reveal binding mode of E2 to ER in the presence of test secosteroids. Amino acids important for binding process and complex stabilization were detected. Analysis of the simulation data allowed identifying key amino acids and type of binding of the secoestrane compounds, important for high affinity binding of the steroidal compounds.
PB  - Kragujevac : University of Kragujevac, Institute for Information Technologies
C3  - ICCBIKG 2021 : 1st International Conference on Chemo and BioInformatics : Book of Proceedings
T1  - Binding of 17-substituted 16-nitrile 16,17-secoestrane Compounds to Estrogen Receptors – „In Vitro“ and „In Silico“ Study
SP  - 403
EP  - 406
DO  - 10.46793/ICCBI21.403JS
ER  - 

@conference{
author = "Jovanović-Šanta, Suzana S. and Isenović, Esma R. and Petrović, Julijana A. and Dzichenka, Yaraslau U.",
year = "2021",
abstract = "About 75% of breast cancers express estrogen receptors (ERs), which is a good base for an efficient endocrine therapy. This gives the opportunity for the treatment of patients with antiestrogens, compounds that bind to the ERs and thus compete to estradiol (E2), preventing its action in progression of estrogen-depending cancers. Here we present results of testing the effect of the modified steroids, namely 17-substituted 16-nitrile 16,17-secoestrane compounds on the E2-ER complex forming, its stability, nuclear translocation and binding to DNA. Almost all compounds in moderate to high rate induced lower forming of this complex, destabilizing it – they increased Kd of this complex and decreased number of binding sites. Complex formed in the presence of some test secosteroids could pass to the nucleus, while other compounds inhibited translocation. In the presence of some compounds binding of the formed complex E2-ER to DNA was noticed. Docking followed molecular dynamics simulation was performed to reveal binding mode of E2 to ER in the presence of test secosteroids. Amino acids important for binding process and complex stabilization were detected. Analysis of the simulation data allowed identifying key amino acids and type of binding of the secoestrane compounds, important for high affinity binding of the steroidal compounds.",
publisher = "Kragujevac : University of Kragujevac, Institute for Information Technologies",
journal = "ICCBIKG 2021 : 1st International Conference on Chemo and BioInformatics : Book of Proceedings",
title = "Binding of 17-substituted 16-nitrile 16,17-secoestrane Compounds to Estrogen Receptors – „In Vitro“ and „In Silico“ Study",
pages = "403-406",
doi = "10.46793/ICCBI21.403JS"
}

Jovanović-Šanta, S. S., Isenović, E. R., Petrović, J. A.,& Dzichenka, Y. U.. (2021). Binding of 17-substituted 16-nitrile 16,17-secoestrane Compounds to Estrogen Receptors – „In Vitro“ and „In Silico“ Study. in ICCBIKG 2021 : 1st International Conference on Chemo and BioInformatics : Book of Proceedings
Kragujevac : University of Kragujevac, Institute for Information Technologies., 403-406.
https://doi.org/10.46793/ICCBI21.403JS

Jovanović-Šanta SS, Isenović ER, Petrović JA, Dzichenka YU. Binding of 17-substituted 16-nitrile 16,17-secoestrane Compounds to Estrogen Receptors – „In Vitro“ and „In Silico“ Study. in ICCBIKG 2021 : 1st International Conference on Chemo and BioInformatics : Book of Proceedings. 2021;:403-406.
doi:10.46793/ICCBI21.403JS .

Jovanović-Šanta, Suzana S., Isenović, Esma R., Petrović, Julijana A., Dzichenka, Yaraslau U., "Binding of 17-substituted 16-nitrile 16,17-secoestrane Compounds to Estrogen Receptors – „In Vitro“ and „In Silico“ Study" in ICCBIKG 2021 : 1st International Conference on Chemo and BioInformatics : Book of Proceedings (2021):403-406,
https://doi.org/10.46793/ICCBI21.403JS . .