Molecular Modelling and In Vitro Research of New Substances for the Targeted Stimulation of AQP3 in Skin
Skin dryness and xerosis are the most common clinical manifestations of different dermatological diseases. At the same time, it was established that the expression of aquaporin 3 (AQP3) is related to the pathogenesis of atopic dermatitis, psoriasis, eczema, and vitiligo. Thus, our study was focused...
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2023-11-01
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| author | Viktor Filatov Andrey Varava Egor Ilin |
| author_facet | Viktor Filatov Andrey Varava Egor Ilin |
| author_sort | Viktor Filatov |
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| description | Skin dryness and xerosis are the most common clinical manifestations of different dermatological diseases. At the same time, it was established that the expression of aquaporin 3 (AQP3) is related to the pathogenesis of atopic dermatitis, psoriasis, eczema, and vitiligo. Thus, our study was focused on the search for new molecules and the investigation of their biological activity to accelerate the expression of AQP3 in the skin’s epidermis. Aloin from an <i>Aloe barbadensis</i> leaf extract and trimethylglycine were chosen as new potential candidates using DiffDock computational modelling. These natural molecules demonstrated a good affinity towards the active site of AQP3 with an estimated docking score of −6.2 kcal/mol to −7.7 kcal/mol. Phyto4Health modelling predicted the anti-psoriatic, anti-inflammatory, and immunosuppressant activities that are useful in the treatment of atopic skin diseases. Furthermore, it was shown that the combination of the <i>Aloe barbadensis</i> leaf extract and trimethylglycine in a mass ratio of 1:1 revealed a clear synergetic effect to increase the AQP3 amount up to two times. Thus, the combination of the <i>Aloe barbadensis</i> extract standardized for aloin and trimethylglycine has a promising potential in drug development and the treatment of dryness. |
| format | Article |
| id | doaj-art-b19792cae58c4c049bb5397e37295a80 |
| institution | Kabale University |
| issn | 2673-4583 |
| language | English |
| publishDate | 2023-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry Proceedings |
| spelling | doaj-art-b19792cae58c4c049bb5397e37295a802024-12-27T14:17:25ZengMDPI AGChemistry Proceedings2673-45832023-11-011415110.3390/ecsoc-27-16088Molecular Modelling and In Vitro Research of New Substances for the Targeted Stimulation of AQP3 in SkinViktor Filatov0Andrey Varava1Egor Ilin2Department of Pharmaceutical Chemistry and Organization of Pharmaceutical Business, Faculty of Basic Medicine, Lomonosov Moscow State University, 119991 Moscow, RussiaScience Center, SkyLab AG, 1066 Lausanne, SwitzerlandDepartment of Chemistry, Lomonosov Moscow State University, 119991 Moscow, RussiaSkin dryness and xerosis are the most common clinical manifestations of different dermatological diseases. At the same time, it was established that the expression of aquaporin 3 (AQP3) is related to the pathogenesis of atopic dermatitis, psoriasis, eczema, and vitiligo. Thus, our study was focused on the search for new molecules and the investigation of their biological activity to accelerate the expression of AQP3 in the skin’s epidermis. Aloin from an <i>Aloe barbadensis</i> leaf extract and trimethylglycine were chosen as new potential candidates using DiffDock computational modelling. These natural molecules demonstrated a good affinity towards the active site of AQP3 with an estimated docking score of −6.2 kcal/mol to −7.7 kcal/mol. Phyto4Health modelling predicted the anti-psoriatic, anti-inflammatory, and immunosuppressant activities that are useful in the treatment of atopic skin diseases. Furthermore, it was shown that the combination of the <i>Aloe barbadensis</i> leaf extract and trimethylglycine in a mass ratio of 1:1 revealed a clear synergetic effect to increase the AQP3 amount up to two times. Thus, the combination of the <i>Aloe barbadensis</i> extract standardized for aloin and trimethylglycine has a promising potential in drug development and the treatment of dryness.https://www.mdpi.com/2673-4583/14/1/51aloe veratrimethylglycineaquaporinsskin hydrationsynergydocking |
| spellingShingle | Viktor Filatov Andrey Varava Egor Ilin Molecular Modelling and In Vitro Research of New Substances for the Targeted Stimulation of AQP3 in Skin Chemistry Proceedings aloe vera trimethylglycine aquaporins skin hydration synergy docking |
| title | Molecular Modelling and In Vitro Research of New Substances for the Targeted Stimulation of AQP3 in Skin |
| title_full | Molecular Modelling and In Vitro Research of New Substances for the Targeted Stimulation of AQP3 in Skin |
| title_fullStr | Molecular Modelling and In Vitro Research of New Substances for the Targeted Stimulation of AQP3 in Skin |
| title_full_unstemmed | Molecular Modelling and In Vitro Research of New Substances for the Targeted Stimulation of AQP3 in Skin |
| title_short | Molecular Modelling and In Vitro Research of New Substances for the Targeted Stimulation of AQP3 in Skin |
| title_sort | molecular modelling and in vitro research of new substances for the targeted stimulation of aqp3 in skin |
| topic | aloe vera trimethylglycine aquaporins skin hydration synergy docking |
| url | https://www.mdpi.com/2673-4583/14/1/51 |
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