Exploring Phytochemicals from Nigella sativa as novel NS2B/NS3 protease inhibitors of dengue virus: A Pharmacoinformatic Study.

IF 1.2 4区医学 Q4 INFECTIOUS DISEASES

Journal of Vector Borne Diseases Pub Date : 2025-08-04 DOI:10.4103/jvbd.jvbd_95_25

Alaa Shafie, Amal Adnan Ashour, Mohammed Fareed Felemban, Faris J Tayeb, Awdhesh Kumar Mishra, Farah Anjum

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引用次数: 0

Abstract

Background objectives: Dengue virus, a mosquito-borne flavivirus, is a serious worldwide health risk that can be fatal. Its replication is dependent on the NS2B/NS3 protease. Given the critical need for effective antivirals and the documented medicinal properties of Nigella sativa bioactive compounds, this study used molecular docking and ADMET analysis to assess the potential of N. sativa bioactive compounds as NS2B/NS3 protease inhibitors.

Methods: A total of 151 bioactive compounds from N. sativa were retrieved from the PubChem database. Molecular docking analyses were carried out using AutoDock Vina in conjunction with PyRx (v. 0.8) virtual screening tools. Physiochemical and ADMET properties of the top four compounds were evaluated using SwissADME and Deep-PK tools.

Results: The screening resulted 19 compounds with higher binding affinity values than the control compound Lopinavir. This study focused on the top four compounds (PubChem IDs: 11277543, 118717506, 101257318, and 102575929) that were found to form multiple hydrogen bonds and hydrophobic interactions with the NS2B/NS3 protease active site. Importantly, these compounds interacted with the catalytic triad of His51, Asp75, and Ser135 residues of NS2B/NS3 protease. Furthermore, these compounds had favourable druglikeness, pharmacokinetic, and toxicity profiles.

Interpretation conclusion: The compounds (PubChem IDs: 11277543, 118717506, 101257318, and 102575929) can be used as potential NS2B/NS3 protease inhibitors for further experimental validation and development in dengue management.

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从黑草中提取的植物化学物质作为新型登革热病毒NS2B/NS3蛋白酶抑制剂的药物信息学研究

背景目的：登革热病毒是一种蚊媒黄病毒，是一种严重的全球健康风险，可能是致命的。其复制依赖于NS2B/NS3蛋白酶。鉴于对有效抗病毒药物的迫切需求，以及已有文献记录的黑草生物活性化合物的药用特性，本研究采用分子对接和ADMET分析来评估黑草生物活性化合物作为NS2B/NS3蛋白酶抑制剂的潜力。方法：从PubChem数据库中检索芥蓝的151个活性成分。分子对接分析使用AutoDock Vina结合PyRx （v. 0.8）虚拟筛选工具进行。使用SwissADME和Deep-PK工具对前4个化合物的理化和ADMET性质进行了评价。结果：筛选出19个结合亲和力高于对照化合物洛匹那韦的化合物。本研究的重点是发现与NS2B/NS3蛋白酶活性位点形成多个氢键和疏水相互作用的前4个化合物（PubChem id: 11277543、118717506、101257318和102575929）。重要的是，这些化合物与NS2B/NS3蛋白酶的His51、Asp75和Ser135残基催化三联体相互作用。此外，这些化合物具有良好的药物相似性，药代动力学和毒性谱。结论：化合物（PubChem id: 11277543, 118717506, 101257318和102575929）可作为潜在的NS2B/NS3蛋白酶抑制剂用于进一步的实验验证和开发登革热治疗。

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.