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Volume 14
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10.3390/ECMC2022-13235
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Abstract

Synthesis, Structural Characterization, and In Silico ADMET Testing of Novel 17β-Acetoxy-17α-(Pyridin-2-yl) Estrane Derivatives †

by
Milica Stevanović
* and
Ivana Kuzminac
Department of Chemistry, Biochemistry and Environmental Protection, Faculty of Sciences, University of Novi Sad, 21000 Novi Sad, Serbia
*
Author to whom correspondence should be addressed.
†
Presented at the 8th International Electronic Conference on Medicinal Chemistry, 1–30 November 2022; Available online: https://ecmc2022.sciforum.net/.
Med. Sci. Forum 2022, 14(1), 113; https://doi.org/10.3390/ECMC2022-13235
Published: 1 November 2022
(This article belongs to the Proceedings of The 8th International Electronic Conference on Medicinal Chemistry)
Versions Notes

Abstract

:
Steroidal compounds that contain a heterocyclic ring or heteroatom in their structure usually possess good anticancer activity. The main goal of modern medicinal chemistry is to find new potent agonists or antagonists of naturally occurring hormones for the treatment of hormone-dependent cancers, such as the above-mentioned steroid derivatives. Here, we reported on a two-step synthesis of a new 17β-acetoxy-17α-(pyridin-2-yl) derivative of estra-1,3,5(10)-triene. The configuration at the C17 position was determined using the 2D NMR spectra. Furthermore, in silico ADME properties were determined for the synthesized compound. The physicochemical properties were calculated with the SwissADME web tool and compared with five different sets of criteria: Lipinski, Veber, Egan, Ghose, and Muegge. The toxicity of the synthesized compound was predicted and analyzed using a virtual lab ProTox II.

Supplementary Materials

The following are available online at https://www.mdpi.com/article/10.3390/ECMC2022-13235/s1.

Author Contributions

Conceptualization, software, investigation, data curation, writing—original draft preparation, visualization, M.S.; conceptualization, methodology, validation, resources, data curation, writing—review and editing, supervision, I.K. All authors have read and agreed to the published version of the manuscript.

Funding

This research was funded by Provincial Secretariat for Higher Education and Scientific Research, Autonomous Province of Vojvodina, grant number 142-451-2667/2021.

Institutional Review Board Statement

Not applicable.

Informed Consent Statement

Not applicable.

Data Availability Statement

Not applicable.

Conflicts of Interest

The authors declare no conflict of interest.
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Share and Cite

MDPI and ACS Style

Stevanović, M.; Kuzminac, I. Synthesis, Structural Characterization, and In Silico ADMET Testing of Novel 17β-Acetoxy-17α-(Pyridin-2-yl) Estrane Derivatives. Med. Sci. Forum 2022, 14, 113. https://doi.org/10.3390/ECMC2022-13235

AMA Style

Stevanović M, Kuzminac I. Synthesis, Structural Characterization, and In Silico ADMET Testing of Novel 17β-Acetoxy-17α-(Pyridin-2-yl) Estrane Derivatives. Medical Sciences Forum. 2022; 14(1):113. https://doi.org/10.3390/ECMC2022-13235

Chicago/Turabian Style

Stevanović, Milica, and Ivana Kuzminac. 2022. "Synthesis, Structural Characterization, and In Silico ADMET Testing of Novel 17β-Acetoxy-17α-(Pyridin-2-yl) Estrane Derivatives" Medical Sciences Forum 14, no. 1: 113. https://doi.org/10.3390/ECMC2022-13235

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