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Evaluation of phytochemicals of Poria cocos against tyrosinase protein: a virtual screening, pharmacoinformatics and molecular dynamics study

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Abstract

Tyrosinase inhibitors are commonly used in the pharmaceutical and cosmetic industries for skin lightening and hypopigmentation. The current inhibitors of tyrosinase induce strong safety concerns which necessitate the discovery of new inhibitors. Natural compounds are a promising solution to discover potential candidate for anti-melanogenic activity as they possess less safety concerns and high therapeutic effect. The current study aimed to screen and identify potential phytochemicals from Poria cocos for tyrosinase inhibition. The phytochemicals were obtained from the Traditional Chinese Medicine System Pharmacology Database and screened for druglikeness score and toxicity class and then subjected to in-silico virtual screening and molecular dynamics. 7,9-(11)-Dehydropachymic acid established hydrogen interaction with the tyrosinase protein and was found to be highly stable as validated with MD simulations. The pharmacokinetic results showed that this compound has adequate toxicity and ADME profile that can be exploited for anti-melanogenic effects. Our study identified 7,9-(11)-dehydropachymic acid as an efficient candidate for tyrosinase inhibition.

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The authors confirm that the data supporting the findings of this study are available within the article.

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Acknowledgements

This work was supported by the National Research Foundation of Korea (NRF) funded by the Korean Government (MEST) (2020R1I1A306969914).

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Authors and Affiliations

  1. Department of Biological Sciences, College of Natural Sciences, Kongju National University, Gongju, 32588, Republic of Korea

    Fahad Hassan Shah, Young Seok Eom & Song Ja Kim

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  1. Fahad Hassan Shah
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  2. Young Seok Eom
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  3. Song Ja Kim
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Correspondence to Song Ja Kim.

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Shah, F.H., Eom, Y.S. & Kim, S.J. Evaluation of phytochemicals of Poria cocos against tyrosinase protein: a virtual screening, pharmacoinformatics and molecular dynamics study. 3 Biotech 13, 199 (2023). https://doi.org/10.1007/s13205-023-03626-8

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