A New Insight Into Toxicity of Database Compounds from Ginger (Zingiber officinale) by Modelling Study

N. Frimayanti, Mira Febrina, Annisa Yuri Amalia
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Abstract

Dengue haemorrhagic fever (DHF) is an infectious disease caused by the dengue virus. The dengue virus is transmitted through female mosquitoes, especially Aedes aegypti and Aedes albopictus. Indonesia is a dengue endemic country, and almost all provinces in Indonesia are infected with dengue. However, targeted antiviral drugs against dengue virus (DENV) are not yet available. This study aimed to determine the potential of three compounds isolated from ginger (Zingiber officinale) as dengue NS2B/NS3 inhibitors, and to predict the physicochemical properties (drug-likeness) and potential toxicity of drug candidates. Ginger isolates in the form of [8]-gingerol, [6]-paradol, shogaol were obtained from the Natural Discovery Database (NADI). Toxicity and drug-likeness predictions were performed using ProTox-II and SwissADME, and Molecular Operating Environment (MOE) 2022.0901 was used for the molecular docking process. Results: The results showed that the ginger compound (Zingiber officinale), [8]-Gingerol, [6]-Paradol, and Shogaol, had binding free energy of -7.18, -7.10 and -6.88 kcal/mol, respectively. It is indicated that three compounds had  potentiality to inhibit the NS2B/NS3 protein complex with a binding free energy that was almost equivalent to that of the positive control, panduratin A, and similar to that of the positive control, which can be seen in superimposition. In addition, three compounds isolated from ginger met the drug-likeness parameters. Based on the analysis of in silico toxicity studies, the three compounds isolated from ginger showed different levels of toxicity. Therefore, based on the safety level of oral use, the [8]-gingerol compound is safer to develop as a dengue antiviral drug, where the LD50 value of [8]-gingerol is 2.580 mg/kg with a class V toxicity level that is practically nontoxic.
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通过建模研究对生姜数据库化合物毒性的新认识
登革出血热(DHF)是一种由登革病毒引起的传染病。登革热病毒通过雌蚊传播,尤其是埃及伊蚊和白纹伊蚊。印度尼西亚是登革热流行国家,几乎所有省份都感染了登革热。然而,目前还没有针对登革热病毒(DENV)的靶向抗病毒药物。本研究旨在确定从生姜(Zingiber officinale)中分离出的三种化合物作为登革热 NS2B/NS3 抑制剂的潜力,并预测候选药物的理化性质(药物相似性)和潜在毒性。研究人员从自然发现数据库(NADI)中获得了[8]-姜酚、[6]-paradol和shogaol形式的生姜分离物。使用 ProTox-II 和 SwissADME 进行毒性和药物相似性预测,并使用分子操作环境(MOE)2022.0901 进行分子对接。结果表明结果表明,生姜化合物(Zingiber officinale)、[8]-Gingerol、[6]-Paradol 和 Shogaol 的结合自由能分别为 -7.18、-7.10 和 -6.88 kcal/mol。这表明,这三种化合物具有抑制 NS2B/NS3 蛋白复合物的潜力,其结合自由能与阳性对照 panduratin A 几乎相当,与阳性对照相似,这可以从叠加中看出。此外,从生姜中分离出的三种化合物符合药物相似性参数。根据硅学毒性研究分析,从生姜中分离出的三种化合物表现出不同程度的毒性。因此,根据口服使用的安全等级,[8]-姜酚化合物作为登革热抗病毒药物开发更为安全,其中[8]-姜酚的半数致死剂量为 2.580 毫克/千克,毒性等级为 V 级,几乎无毒。
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审稿时长
12 weeks
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