Mahmoud Hamed, Maha Khalifa, Mahmoud A El Hassab, Mohammed A S Abourehab, Omkulthom Al Kamaly, Ashwag S Alanazi, Wagdy M Eldehna, Fotouh R Mansour
{"title":"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","authors":"Mahmoud Hamed, Maha Khalifa, Mahmoud A El Hassab, Mohammed A S Abourehab, Omkulthom Al Kamaly, Ashwag S Alanazi, Wagdy M Eldehna, Fotouh R Mansour","doi":"10.2174/1573409920666230818092445","DOIUrl":null,"url":null,"abstract":"<p><strong>Introduction: </strong>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.</p><p><strong>Methods: </strong>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 (<i>Ficus carica</i>) 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.</p><p><strong>Results: </strong>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.</p><p><strong>Conclusion: </strong>Finally, Molecular dynamic simulation alongside MMPBSA calculations were conducted using GROMACS to endorse and validate the entire work.</p>","PeriodicalId":10886,"journal":{"name":"Current computer-aided drug design","volume":" ","pages":"974-986"},"PeriodicalIF":1.5000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Potential Roles of <i>Ficus carica</i> Extract in the Management of COVID-19 Viral Infections: A Computer-aided Drug Design Study.\",\"authors\":\"Mahmoud Hamed, Maha Khalifa, Mahmoud A El Hassab, Mohammed A S Abourehab, Omkulthom Al Kamaly, Ashwag S Alanazi, Wagdy M Eldehna, Fotouh R Mansour\",\"doi\":\"10.2174/1573409920666230818092445\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Introduction: </strong>The conventional processes of drug discovery are too expensive, timeconsuming and the success rate is limited. 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The Potential Roles of Ficus carica Extract in the Management of COVID-19 Viral Infections: A Computer-aided Drug Design Study.
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.
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.
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