Rapid discovery of natural skin-lightening ingredients based on an integrated screening strategy based on molecular docking and zebrafish model.

Autor: Su Y; School of Pharmaceutical Sciences, Shanxi Medical University, Taiyuan, China.; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China., Xu S; School of Pharmaceutical Sciences, Shanxi Medical University, Taiyuan, China.; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China., Hu X; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China., Wang R; School of Pharmaceutical Sciences, Shanxi Medical University, Taiyuan, China.; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China., Dong M; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China., Wang Y; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China., Wang S; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China., Zhang Y; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China., Tian Q; School of Pharmaceutical Sciences, Shanxi Medical University, Taiyuan, China., Han L; School of Pharmaceutical Sciences & Institute of Materia Medica, Shandong First Medical University & Shandong Academy of Medical Science, Jinan, China.
Jazyk: angličtina
Zdroj: Journal of cosmetic dermatology [J Cosmet Dermatol] 2024 Nov; Vol. 23 (11), pp. 3724-3734. Date of Electronic Publication: 2024 Jun 25.
DOI: 10.1111/jocd.16439
Abstrakt: Background: Natural herbs have been widely considered a reservoir for skin-lightening ingredients, but discovery of the effective ingredients from herbs remains a large challenge.
Aim: This research aimed to rapidly identify compounds with skin-lightening activity in Chinese herbs.
Methods: The structure information of herbal compounds was collected and selected from the open-source data. High throughput virtual screening (HTVS) and Extra precision (XP) docking modes were used to screen for compounds that could bind to the mushroom tyrosinase involved in melanin synthesis. Furthermore, molecular dynamics (MD) simulations were introduced to assess the binding stability of those compounds with the key target protein. The candidate compounds found by this kind of multidimensional molecular screening were finally tested for their ability to inhibit pigmentation and potential toxicity using an in vivo zebrafish animal model.
Results: A Natural Compounds Database was established with 5616 natural compounds. Fourteen compounds with favorable binding capability were screened by the XP docking mode with mushroom tyrosinase and five compounds among them were found to have superior dynamic binding performance through MD simulations. Then the Zebrafish animal experiments revealed that two components, sennoside B (SB) and sennoside C (SC), could significantly inhibit melanogenesis rather than the other three compounds. Meanwhile, there were no obvious side effects observed in SB and SC about the morphology, heart rate, or body length of zebrafish.
Conclusion: A strategy for rapid screening of compounds with whitening activity has been established, and two potent skin-lightening compounds, SB and SC, have been identified from a vast library of herbal compounds. This study revealed that SB and SC have potential for topical use in skin lightening for the first time. The findings of this study would provide an important theoretical basis for the application of these two compounds in the cosmetic field in the future.
(© 2024 The Author(s). Journal of Cosmetic Dermatology published by Wiley Periodicals LLC.)
Databáze: MEDLINE
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