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首页> 外文期刊>Natural product communications >In Silico Prediction of Tyrosinase and Adenylyl Cyclase Inhibitors from Natural Compounds
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In Silico Prediction of Tyrosinase and Adenylyl Cyclase Inhibitors from Natural Compounds

机译：天然化合物中酪氨酸酶和腺苷酸环化酶抑制剂的计算机模拟预测

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Although many herbal medicines are effective in the treatment of hyperpigmentation, the potency of different constituents remains unknown. In this work, more than 20,000 herbal ingredients from 453 herbs were docked into the crystal structures of adenylyl cyclase and a human homology tyrosinase model using Surflex-Dock. These two enzymes are responsible for melanin production and inhibition of them may attain a skin-whitening effect superior to currently available agents. The essential drug properties for topical formulation of the herbal ingredients, including skin permeability, sensitization,irritation, corrosive and carcinogenic properties were predicted by Dermwin, Skin Sensitization Alerts (SSA), Skin Irritation Corrosion Rules Estimation Tool (SICRET) and Benigni/Bossa rulebase module of Toxtree. Moreover, similarity ensemble and pharmacophore mapping approaches were used to forecast other potential targets for these herbal compounds by the software, SEArch and PharmMapper. Overall, this study predicted seven compounds to have advanced drug-like properties over the well-known effective tyrosinase inhibitors, arbutin and kojic acid. These seven compounds have the highest potential for further in vitro and in vivo investigation with the aim of developing safe and high-efficacy skin-whitening agents.
机译：尽管许多草药可有效治疗色素沉着过度，但不同成分的功效仍然未知。在这项工作中，使用Surflex-Dock将来自453种草药的20,000多种草药成分对接至腺苷酸环化酶的晶体结构和人类同源酪氨酸酶模型中。这两种酶负责黑色素的产生，对它们的抑制作用可能会获得优于目前可用试剂的美白皮肤效果。通过Dermwin，皮肤过敏警报（SSA），皮肤刺激腐蚀规则估计工具（SICRET）和Benigni / Bossa规则库预测了用于草药成分局部制剂的基本药物特性，包括皮肤渗透性，致敏性，刺激性，腐蚀性和致癌性。 Toxtree的模块。此外，通过软件SEArch和PharmMapper使用相似性集成和药效团作图方法来预测这些草药化合物的其他潜在目标。总体而言，这项研究预测，与已知的有效酪氨酸酶抑制剂，熊果苷和曲酸相比，七种化合物具有先进的类药物特性。为了开发安全和高效的皮肤增白剂，这七种化合物在进一步的体内和体外研究中具有最大的潜力。

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