基于结构的虚拟筛选预测Loxosceles蜘蛛毒液天然抑制剂

Q3 Medicine

Digital Chinese Medicine Pub Date : 2023-03-01 DOI:10.1016/j.dcmed.2023.03.001

Haitham Ahmed Al-Madhagi

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引用次数: 1

摘要

目的鞘磷脂酶D（Smase D）和透明质酸酶是近年来世界上广泛发生的蜘蛛咬伤事故，因此需要寻找天然抑制剂来抑制最重要的酶。方法在DrugRep服务器上进行中药对Smase D（PDB ID:2F9R）和透明质酸酶的虚拟筛选。通过同一服务器预测吸收、分布、代谢和排泄（ADME）参数。此外，使用CABS flex 2.0工具进行分子动力学（MD）模拟，以优先选择最具潜力的天然抑制剂。结果从分子对接和ADME参数来看，替利罗糖苷和Digitoxin是中药对Smase D和透明质酸酶最好的天然抑制剂，而Digitoxin和β-胡萝卜素是对透明质酸蛋白酶最有效的抑制剂。MD模拟证明了对接复合体的稳定性。结论中药在计算机上显示出对Loxosceles蜘蛛维甲酸酶的抑制作用，值得湿实验研究。

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Structure-based virtual screening to predict Loxosceles spider venom natural inhibitors

Objective

Loxosceles spider bite accidents are rising in wide areas of the world which necessitates the exploration of natural inhibitors to inhibit the most significant enzymes, namely sphingomyelinase D (Smase D) and hyaluronidase.

Methods

Virtual screening using traditional Chinese medicine (TCM) against Smase D (PDB ID: 2F9R) and hyaluronidase was performed by the DrugRep server. Absorption, distribution, metabolism, and excretion (ADME) parameters were predicted via the same server. In addition, molecular dynamics (MD) simulation was conducted using CABS-flex 2.0 tool to prioritize the best potential natural inhibitors.

Results

Tiliroside and Digitoxin were the best natural inhibitors from TCM to Smase D and hyaluronidase in terms of molecular docking and ADME parameters, while Digitoxin and β-carotene were the most potent inhibitors against hyaluronidase. MD simulations demonstrated the stability of the docked complexes.