当前位置: X-MOL 学术Struct. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Computer-aided study of selective flavonoids against chikungunya virus replication using molecular docking and DFT-based approach
Structural Chemistry ( IF 1.7 ) Pub Date : 2020-02-14 , DOI: 10.1007/s11224-020-01507-x
Waqar Hussain , Anam Amir , Nouman Rasool

Chikungunya fever has a high morbidity rate in humans and is caused by chikungunya virus (CHIKV). Currently, there is no vaccination or treatment available to show an effective efficacy against this disease. This study targets four non-structural proteins of CHIKV using 650 flavonoids from various medicinal plants, inhabited in Pakistan and India. The compounds are initially screened on the basis of their effective pharmacological properties and are docked against the four proteins. A threshold of − 8.5 kcal/mol is applied to screen and reduce the number of flavonoids for further analysis. The reactivity of screened flavonoids is analyzed using the density functional theory (DFT). Cirsimaritin, apigenin, tamarixetin, and 5,7,3′,4′-tetrahydroxyflavone from Andrographis paniculata have shown a high binding affinity against nsP1. Rhamnetin, tamarixetin and medioresinol have shown a strong binding affinity against nsP2. Four flavonoids, i.e. 5,7,3′,4′-tetrahydroxyflavone, 5,7,4′-trihydroxyflavone, tamarixetin and rhamnetin, showed a high binding affinity for nsP3 while apigenin depicted a strong binding affinity for nsP4. Pharmacological properties of these flavonoids illustrate an effective disposition in humans. The results manifest that the screened eight flavonoids can be analyzed against CHIKV for in vitro and in vivo cell replication, due to their effective pharmacological properties, strong inhibition and high reactivity.

中文翻译:

使用分子对接和基于 DFT 的方法对选择性黄酮类化合物抗基孔肯雅病毒复制的计算机辅助研究

基孔肯雅热在人类中的发病率很高,由基孔肯雅病毒 (CHIKV) 引起。目前,没有可用的疫苗接种或治疗方法来显示对这种疾病的有效功效。这项研究使用来自巴基斯坦和印度的各种药用植物的 650 种黄酮类化合物,针对 CHIKV 的四种非结构蛋白。这些化合物最初是根据它们的有效药理学特性进行筛选的,并与四种蛋白质对接。- 8.5 kcal/mol 的阈值用于筛选和减少黄酮类化合物的数量以供进一步分析。使用密度泛函理论 (DFT) 分析筛选出的黄酮类化合物的反应性。来自穿心莲的 Cirsimaritin、芹菜素、tamarixetin 和 5,7,3',4'-四羟基黄酮已显示出对 nsP1 的高结合亲和力。鼠李素,tamarixetin 和 medioresinol 已显示出对 nsP2 的强结合亲和力。四种黄酮类化合物,即 5,7,3',4'-四羟基黄酮、5,7,4'-三羟基黄酮、他马利西汀和鼠李素,对 nsP3 表现出高结合亲和力,而芹菜素对 nsP4 表现出强结合亲和力。这些类黄酮的药理学特性说明了在人类中的有效处置。结果表明,筛选出的 8 种黄酮类化合物具有有效的药理特性、强抑制性和高反应性,可用于抗 CHIKV 的体外和体内细胞复制分析。显示出对 nsP3 的高结合亲和力,而芹菜素对 nsP4 表现出很强的结合亲和力。这些类黄酮的药理学特性说明了在人类中的有效处置。结果表明,筛选出的 8 种黄酮类化合物具有有效的药理特性、强抑制性和高反应性,可用于抗 CHIKV 的体外和体内细胞复制分析。显示出对 nsP3 的高结合亲和力,而芹菜素对 nsP4 表现出很强的结合亲和力。这些类黄酮的药理学特性说明了在人类中的有效处置。结果表明,筛选出的 8 种黄酮类化合物具有有效的药理特性、强抑制性和高反应性,可用于抗 CHIKV 的体外和体内细胞复制分析。
更新日期:2020-02-14
down
wechat
bug