Current Computer-Aided Drug DesignCurrent Computer-Aided Drug DesignCurrent Computer-Aided Drug Design1573-40991875-6697Bentham Science64445410.2174/1573409920666230818092445ChemistryResearch ArticleThe Potential Roles of Ficus carica Extract in the Management of COVID-19 Viral Infections: A Computer-aided Drug Design StudyHamedMahmoudinfo@benthamscience.netKhalifaMahainfo@benthamscience.netEl HassabMahmoudinfo@benthamscience.netAbourehabMohammedinfo@benthamscience.netAl KamalyOmkulthominfo@benthamscience.netAlanaziAshwaginfo@benthamscience.netEldehnaWagdyinfo@benthamscience.netMansourFotouhinfo@benthamscience.netPharmaceutical Services Center, Faculty of Pharmacy, Tanta UniversityDepartment of Pharmaceutics, Tanta Universal Teaching Hospital, Tanta UniversityDepartment of Medicinal Chemistry, Faculty of Pharmacy, King Salman International University (KSIU)Department of Pharmaceutics, Faculty of Pharmacy, Umm al-Qura UniversityDepartment of Pharmaceutical Sciences, College of Pharmacy,, Princess Nourah bint Abdulrahman UniversityDepartment of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman UniversityDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh UniversityDepartment of Pharmaceutical Analytical Chemistry, Faculty of Pharmacy, Tanta University0106202420697498607012025Copyright ©; 2024, Bentham Science Publishers2024Bentham Science Publishershttps://rjeid.com/1573-4099/article/view/644454

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.

Method: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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