In silico screening of potential plant peptides against the Non-structural proteins of Dengue virus.

IF 0.8 4区医学 Q4 INFECTIOUS DISEASES

Journal of Vector Borne Diseases Pub Date : 2024-01-16 DOI:10.4103/0972-9062.393979

G Reena, R Ranjani, D Gowtham, K Sangeetha

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引用次数: 0

Abstract

Background objectives: Peptides isolated from different sources of plants have the advantages of specificity, lower toxicity, and increased therapeutic effects; hence, it is necessary to search for newer antivirals from plant sources for the treatment of dengue viral infections.

Methods: In silico screening of selected plant peptides against the non-structural protein 1, NS3 protease domain (NS2B-NS3Pro) with the cofactor and ATPase/Helicase domain (NS3 helicase domain/NS3hel) of Dengue virus was performed. The physicochemical characteristics of the peptides were calculated using Protparam tools, and the allergenicity and toxicity profiles were assessed using allergenFP and ToxinPred, respectively.

Results: Among the tested compounds, Ginkbilobin demonstrated higher binding energy against three tested non-structural protein targets. Kalata β-8 demonstrated maximum binding energy against NSP-1 and NSP-2, whereas Circulin A acted against the NSP3 protein of the dengue virus.

Interpretation conclusion: Hence, the three compounds identified by in silico screening can be tested further for in vitro studies, which could act as potential leads as they are involved in hampering the replication of the dengue virus by interacting with the three prime non-structural proteins.

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针对登革热病毒非结构蛋白的潜在植物肽的硅学筛选。

背景目标：从不同植物中分离出的多肽具有特异性强、毒性低、治疗效果好等优点，因此有必要从植物中寻找更新的抗病毒药物来治疗登革热病毒感染：方法：针对登革热病毒的非结构蛋白 1、NS3 蛋白酶结构域（NS2B-NS3Pro）以及辅助因子和 ATPase/螺旋酶结构域（NS3 螺旋酶结构域/NS3hel），对选定的植物多肽进行了硅学筛选。使用 Protparam 工具计算了多肽的理化特性，并分别使用 allergenFP 和 ToxinPred 评估了过敏性和毒性特征：结果：在测试的化合物中，金克比洛宾对三个测试的非结构蛋白靶标具有较高的结合能。Kalata β-8对NSP-1和NSP-2表现出最大的结合能，而Circulin A则对登革热病毒的NSP3蛋白起作用：因此，可以对通过硅学筛选确定的三种化合物进行进一步的体外研究测试，这些化合物通过与三种主要的非结构蛋白相互作用，可以作为潜在的线索，阻碍登革热病毒的复制。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Vector Borne Diseases INFECTIOUS DISEASES-PARASITOLOGY

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： National Institute of Malaria Research on behalf of Indian Council of Medical Research (ICMR) publishes the Journal of Vector Borne Diseases. This Journal was earlier published as the Indian Journal of Malariology, a peer reviewed and open access biomedical journal in the field of vector borne diseases. The Journal publishes review articles, original research articles, short research communications, case reports of prime importance, letters to the editor in the field of vector borne diseases and their control.