The Potential Roles of Ficus carica Extract in the Management of COVID-19 Viral Infections: A Computer-aided Drug Design Study.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL Current computer-aided drug design Pub Date : 2024-01-01 DOI:10.2174/1573409920666230818092445

Mahmoud Hamed, Maha Khalifa, Mahmoud A El Hassab, Mohammed A S Abourehab, Omkulthom Al Kamaly, Ashwag S Alanazi, Wagdy M Eldehna, Fotouh R Mansour

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Abstract

Introduction: The conventional processes of drug discovery are too expensive, timeconsuming and the success rate is limited. Searching for alternatives that have evident safety and potential efficacy could save money, time and improve the current therapeutic regimen outcomes.

Methods: Clinical phytotherapy implies the use of extracts of natural origin for prophylaxis, treatment, or management of human disorders. In this work, the potential role of common Fig (Ficus carica) in the management of COVID-19 infections has been explored. The antiviral effects of Cyanidin 3-rhamnoglucoside which is abundant in common Figs have been illustrated on COVID-19 targets. The immunomodulatory effect and the ability to ameliorate the cytokine storm associated with coronavirus infections have also been highlighted. This work involves various computational studies to investigate the potential roles of common figs in the management of COVID-19 viral infections.

Results: Two molecular docking studies of all active ingredients in common Figs were conducted starting with MOE to provide initial insights, followed by Autodock Vina for further confirmation of the results of the top five compounds with the best docking score.

Conclusion: Finally, Molecular dynamic simulation alongside MMPBSA calculations were conducted using GROMACS to endorse and validate the entire work.

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薜荔提取物在治疗 COVID-19 病毒感染中的潜在作用：计算机辅助药物设计研究

导言：传统的药物研发过程过于昂贵、耗时且成功率有限。寻找具有明显安全性和潜在疗效的替代品可以节省资金和时间，并改善目前的治疗效果：临床植物疗法是指使用天然提取物预防、治疗或控制人类疾病。在这项研究中，我们探讨了无花果（Ficus carica）在治疗 COVID-19 感染中的潜在作用。无花果中富含的花青素 3-鼠李糖苷对 COVID-19 目标的抗病毒作用已得到说明。此外，还强调了无花果的免疫调节作用和改善冠状病毒感染相关细胞因子风暴的能力。这项工作涉及各种计算研究，以探讨普通无花果在治疗 COVID-19 病毒感染中的潜在作用：对无花果中的所有活性成分进行了两次分子对接研究，首先使用 MOE 提供初步见解，然后使用 Autodock Vina 进一步确认对接得分最高的前五种化合物的结果：最后，使用 GROMACS 进行了分子动力学模拟和 MMPBSA 计算，以认可和验证整个工作。

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

Current computer-aided drug design 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

审稿时长

>12 weeks

期刊介绍： Aims & Scope Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.