Identification of compounds from Zingiber officinale as Novel Inhibitor for Dengue DEN2 NS2B/NS3 Serine Protease through Molecular Docking and DFT approaches

Q3 Pharmacology, Toxicology and Pharmaceutics

Research Journal of Pharmacy and Technology Pub Date : 2024-02-20 DOI:10.52711/0974-360x.2024.00123

N. Frimayanti, Marzieh Yaeghoobi, Seyed Jamal Ashrafi, Bibi Fatemeh Haghirosadat, Melzi Octaviani, Annisya Rahmi

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引用次数: 0

Abstract

Dengue virus (DENV) is one type of virus belongs to the Flavivirus family that can be transmitted through mosquito bites. Infection with the dengue virus can cause different febrile symptoms, such as dengue fever (DD) and dengue haemorrhagic fever (DHF), with or without shock. The purpose of this study is to obtain a new compound from Zingiber officinale that is expected to have potential bioactivity against DENV-2 NS2B/NS3 serine protease. A computational approach was applied in this study; which began with docking of compounds into protein targets, followed by density functional theory, drug-likeness, and ADMET analysis. According to the calculation, it was determined that compound 9 has binding interactions with the active triad through amino acids His51, Asp75, and Ser135. Additionally, drug-likeness and ADMET analysis for compound 9 showed that it has optimal lipophilicity and, when administered orally, can achieve good bioavailability. It is indicated that compound 9 can be used as a promising and potential inhibitor for DENV-2 NS2B/NS3 serine protease.

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通过分子对接和 DFT 方法鉴定作为登革热 DEN2 NS2B/NS3 丝氨酸蛋白酶新型抑制剂的姜科植物中的化合物

登革热病毒（DENV）是一种属于黄热病病毒科的病毒，可通过蚊子叮咬传播。感染登革热病毒可引起不同的发热症状，如登革热和登革出血热，伴有或不伴有休克。本研究的目的是从姜科植物中获得一种新化合物，该化合物有望对 DENV-2 NS2B/NS3 丝氨酸蛋白酶具有潜在的生物活性。本研究采用了计算方法，首先将化合物与蛋白质靶标对接，然后进行密度泛函理论、药物相似性和 ADMET 分析。根据计算结果，确定化合物 9 通过氨基酸 His51、Asp75 和 Ser135 与活性三元组有结合相互作用。此外，化合物 9 的药物亲和性和 ADMET 分析表明，它具有最佳的亲脂性，口服时可获得良好的生物利用度。这表明化合物 9 可作为一种有前景、有潜力的 DENV-2 NS2B/NS3 丝氨酸蛋白酶抑制剂。

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

Research Journal of Pharmacy and Technology Pharmacology, Toxicology and Pharmaceutics-Pharmacology, Toxicology and Pharmaceutics (miscellaneous)

CiteScore

1.40

自引率

0.00%

发文量

期刊介绍： Research Journal of Pharmacy and Technology (RJPT) is an international, peer-reviewed, multidisciplinary journal, devoted to pharmaceutical sciences. The aim of RJPT is to increase the impact of pharmaceutical research both in academia and industry, with strong emphasis on quality and originality. RJPT publishes Original Research Articles, Short Communications, Review Articles in all areas of pharmaceutical sciences from the discovery of a drug up to clinical evaluation. Topics covered are: Pharmaceutics and Pharmacokinetics; Pharmaceutical chemistry including medicinal and analytical chemistry; Pharmacognosy including herbal products standardization and Phytochemistry; Pharmacology: Allied sciences including drug regulatory affairs, Pharmaceutical Marketing, Pharmaceutical Microbiology, Pharmaceutical biochemistry, Pharmaceutical Education and Hospital Pharmacy.