TY  - CONF
AU  - Antić, Natalija
AU  - Ilić, Milan
AU  - Marčetić, Mirjana
AU  - Drobac, Milica
AU  - Zloh, Mire
PY  - 2021
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5159
AB  - The Geronrum L. species have significant use in traditionaI medicine. Previous studies showed that these plants are rich in phytochemicals, especially in polyphenols and votatile compounds. The aim of this study was to determine potential target proteins for volatile compounds present in Geranium species and to provide a rationale for its current uses. The structures of identified volatile molecules were collated and their potential protein targets were predicted using PIDGIN software. The 2D and 3D structures of these compounds were generated using KingDraw software, while the 3D structures of selected target proteins
were obtained from Protein Data Bank. All volatile compounds were docked against the whole surface of endothelial PAS domain containing protein 1 (EPAS-1; PDBID: F310) and musarinic receptors M1 (PDBID:6WJC), M2 (PDBID:3UON), M4 (PDBID:5DG) and M5 (PDBID: 6OL9) using LeDock software. The study revealed several compounds with the potential to interact with target
proteins. Hexahydrofarnesyl acetone and γ-curcumene formed the most favorable binding poses inside the binding sites of all muscarinic receptors. Linalool and δ-guaiene forned favorable interactions to EPAS-l target protein. Predicted interaction energies are generally lower compared to ligands for these protein targts, mainly due to their size, hydrophobic properties, and the lack of H-bond forming groups. However, these compounds can fit the target site and form favorable interactions. It can be hypothesized that these plants and their extracts exert pharmacological activity via synergistic action of several components that
can interact with multiple proteins in vivo. Additionally, new therapeutic applications of these plants may be proposed based on the other targets predicted by PIDGIN but not reported in this abstract. Further in vitro studies are required to confirm in silico prediction and gain further insights on potential interactions of tested compounds and target proteins.
PB  - Sciforum
PB  - MDPI
C3  - 25th International Electronic Conference on Synthetic Organic Chemistry, 15–30 Nov 2021, online
T1  - In silico prediction of protein targets for volatile compounds of Geranium L. species
UR  - https://hdl.handle.net/21.15107/rcub_farfar_5159
ER  - 

@conference{
author = "Antić, Natalija and Ilić, Milan and Marčetić, Mirjana and Drobac, Milica and Zloh, Mire",
year = "2021",
abstract = "The Geronrum L. species have significant use in traditionaI medicine. Previous studies showed that these plants are rich in phytochemicals, especially in polyphenols and votatile compounds. The aim of this study was to determine potential target proteins for volatile compounds present in Geranium species and to provide a rationale for its current uses. The structures of identified volatile molecules were collated and their potential protein targets were predicted using PIDGIN software. The 2D and 3D structures of these compounds were generated using KingDraw software, while the 3D structures of selected target proteins
were obtained from Protein Data Bank. All volatile compounds were docked against the whole surface of endothelial PAS domain containing protein 1 (EPAS-1; PDBID: F310) and musarinic receptors M1 (PDBID:6WJC), M2 (PDBID:3UON), M4 (PDBID:5DG) and M5 (PDBID: 6OL9) using LeDock software. The study revealed several compounds with the potential to interact with target
proteins. Hexahydrofarnesyl acetone and γ-curcumene formed the most favorable binding poses inside the binding sites of all muscarinic receptors. Linalool and δ-guaiene forned favorable interactions to EPAS-l target protein. Predicted interaction energies are generally lower compared to ligands for these protein targts, mainly due to their size, hydrophobic properties, and the lack of H-bond forming groups. However, these compounds can fit the target site and form favorable interactions. It can be hypothesized that these plants and their extracts exert pharmacological activity via synergistic action of several components that
can interact with multiple proteins in vivo. Additionally, new therapeutic applications of these plants may be proposed based on the other targets predicted by PIDGIN but not reported in this abstract. Further in vitro studies are required to confirm in silico prediction and gain further insights on potential interactions of tested compounds and target proteins.",
publisher = "Sciforum, MDPI",
journal = "25th International Electronic Conference on Synthetic Organic Chemistry, 15–30 Nov 2021, online",
title = "In silico prediction of protein targets for volatile compounds of Geranium L. species",
url = "https://hdl.handle.net/21.15107/rcub_farfar_5159"
}

Antić, N., Ilić, M., Marčetić, M., Drobac, M.,& Zloh, M.. (2021). In silico prediction of protein targets for volatile compounds of Geranium L. species. in 25th International Electronic Conference on Synthetic Organic Chemistry, 15–30 Nov 2021, online
Sciforum..
https://hdl.handle.net/21.15107/rcub_farfar_5159

Antić N, Ilić M, Marčetić M, Drobac M, Zloh M. In silico prediction of protein targets for volatile compounds of Geranium L. species. in 25th International Electronic Conference on Synthetic Organic Chemistry, 15–30 Nov 2021, online. 2021;.
https://hdl.handle.net/21.15107/rcub_farfar_5159 .

Antić, Natalija, Ilić, Milan, Marčetić, Mirjana, Drobac, Milica, Zloh, Mire, "In silico prediction of protein targets for volatile compounds of Geranium L. species" in 25th International Electronic Conference on Synthetic Organic Chemistry, 15–30 Nov 2021, online (2021),
https://hdl.handle.net/21.15107/rcub_farfar_5159 .