Toward the inhibitory effect of acetylsalicylic acid on tyrosinase: Integrating kinetics studies and computational simulations |
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| Authors: | Zhi-Jiang Wang Jinhyuk Lee Yue-Xiu Si Sangho Oh Jun-Mo Yang Dong Shen Guo-Ying Qian Shang-Jun Yin |
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| Institution: | 1. College of Biological and Environmental Sciences, Zhejiang Wanli University, Ningbo 315100, PR China;2. Korean Bioinformation Center (KOBIC), Korea Research Institute of Bioscience and Biotechnology, Daejeon 305-806, South Korea;3. Department of Bioinformatics, University of Sciences and Technology, Daejeon 305-350, South Korea;4. Department of Dermatology, Sungkyunkwan University School of Medicine, Samsung Medical Center, Seoul 135-710, South Korea;5. School of Life Sciences, Tsinghua University, Beijing 100084, PR China |
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| Abstract: | Acetylsalicylic acid (ASA), generally well known as aspirin, has various biomedical functions. In this study, we revealed that ASA reversibly inhibits tyrosinase (EC 1.14.18.1) in a mixed-type manner with a Ki = 11.778 ± 2.01 mM. Time-interval kinetics showed that the inhibition followed first-order reaction kinetics. Measurements of ANS-binding fluorescence showed that ASA did not induce significant detectable changes in the hydrophobic surface of tyrosinase. For further insight, we performed molecular dynamics simulations to predict the key interactions between tyrosinase and ASA and found that the acetate and carboxylic acid groups of ASA play a critical role in binding to several residues (HIS61, HIS85, HIS94, HIS259, HIS263, and ALA286) on tyrosinase that are thought to be pivotal for docking. Our study suggested that ASA could be a useful depigmentation agent due to the structural functions of the acetic and carboxyl groups on tyrosinase. |
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