Potency of Hexaconazole to Disrupt Endocrine Function with Sex Hormone-Binding Globulin
Hexaconazole is widely used as a fungicide for agricultural purposes. However, the endocrine-disrupting potential of hexaconazole is still under investigation. In addition, an experimental study found that hexaconazole may disrupt the normal synthesis of steroidal hormones. The potency of hexaconazo...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-02-01
|
| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1422-0067/24/4/3882 |
| _version_ | 1797620464660512768 |
|---|---|
| author | Ali Alquraini |
| author_facet | Ali Alquraini |
| author_sort | Ali Alquraini |
| collection | DOAJ |
| description | Hexaconazole is widely used as a fungicide for agricultural purposes. However, the endocrine-disrupting potential of hexaconazole is still under investigation. In addition, an experimental study found that hexaconazole may disrupt the normal synthesis of steroidal hormones. The potency of hexaconazole to bind with sex hormone-binding globulin (SHBG), a plasma carrier protein that binds androgens and oestrogens, is unknown. In this study, we evaluated the efficacy of hexaconazole to bind with SHBG by molecular interaction, a molecular dynamics method. In addition, principal component analysis was performed to understand the dynamical behaviour of hexaconazole with SHBG in comparison with dihydrotestosterone and aminoglutethimide. The binding scores of hexaconazole, dihydrotestosterone, and aminoglutethimide with SHBG were found to be −7.12 kcal/mol, −11.41 kcal/mol, and −6.84 kcal/mol, respectively. With respect to stable molecular interaction, hexaconazole showed similar molecular dynamics patterns of root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), and hydrogen bonding. The solvent surface area (SASA) and principal component analysis (PCA) of hexaconazole exhibit similar patterns in comparison with dihydrotestosterone and aminoglutethimide. These results show that hexaconazole has a stable molecular interaction with SHBG, which may acquire the active site of the native ligand, resulting in significant endocrine disruption during agricultural work. |
| first_indexed | 2024-03-11T08:41:49Z |
| format | Article |
| id | doaj.art-59345be4ff264504872e3eacde5fbf95 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-11T08:41:49Z |
| publishDate | 2023-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-59345be4ff264504872e3eacde5fbf952023-11-16T21:06:24ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-02-01244388210.3390/ijms24043882Potency of Hexaconazole to Disrupt Endocrine Function with Sex Hormone-Binding GlobulinAli Alquraini0Department of Pharmaceutical Chemistry, Faculty of Clinical Pharmacy, Al Baha University, Al Baha 65779, Saudi ArabiaHexaconazole is widely used as a fungicide for agricultural purposes. However, the endocrine-disrupting potential of hexaconazole is still under investigation. In addition, an experimental study found that hexaconazole may disrupt the normal synthesis of steroidal hormones. The potency of hexaconazole to bind with sex hormone-binding globulin (SHBG), a plasma carrier protein that binds androgens and oestrogens, is unknown. In this study, we evaluated the efficacy of hexaconazole to bind with SHBG by molecular interaction, a molecular dynamics method. In addition, principal component analysis was performed to understand the dynamical behaviour of hexaconazole with SHBG in comparison with dihydrotestosterone and aminoglutethimide. The binding scores of hexaconazole, dihydrotestosterone, and aminoglutethimide with SHBG were found to be −7.12 kcal/mol, −11.41 kcal/mol, and −6.84 kcal/mol, respectively. With respect to stable molecular interaction, hexaconazole showed similar molecular dynamics patterns of root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), and hydrogen bonding. The solvent surface area (SASA) and principal component analysis (PCA) of hexaconazole exhibit similar patterns in comparison with dihydrotestosterone and aminoglutethimide. These results show that hexaconazole has a stable molecular interaction with SHBG, which may acquire the active site of the native ligand, resulting in significant endocrine disruption during agricultural work.https://www.mdpi.com/1422-0067/24/4/3882hexaconazolesex hormone-binding globulinendocrine disruption |
| spellingShingle | Ali Alquraini Potency of Hexaconazole to Disrupt Endocrine Function with Sex Hormone-Binding Globulin International Journal of Molecular Sciences hexaconazole sex hormone-binding globulin endocrine disruption |
| title | Potency of Hexaconazole to Disrupt Endocrine Function with Sex Hormone-Binding Globulin |
| title_full | Potency of Hexaconazole to Disrupt Endocrine Function with Sex Hormone-Binding Globulin |
| title_fullStr | Potency of Hexaconazole to Disrupt Endocrine Function with Sex Hormone-Binding Globulin |
| title_full_unstemmed | Potency of Hexaconazole to Disrupt Endocrine Function with Sex Hormone-Binding Globulin |
| title_short | Potency of Hexaconazole to Disrupt Endocrine Function with Sex Hormone-Binding Globulin |
| title_sort | potency of hexaconazole to disrupt endocrine function with sex hormone binding globulin |
| topic | hexaconazole sex hormone-binding globulin endocrine disruption |
| url | https://www.mdpi.com/1422-0067/24/4/3882 |
| work_keys_str_mv | AT alialquraini potencyofhexaconazoletodisruptendocrinefunctionwithsexhormonebindingglobulin |