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

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

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

Curr Comput Aided Drug Des. 2023 Aug 18. doi: 10.2174/1573409920666230818092445. Online ahead of print.

Authors

Mahmoud Hamed¹, Maha Khalifa², Mahmoud A El Hassab³, Mohammed A S Abourehab⁴, Omkulthom Al Kamaly⁵, Ashwag S Alanazi⁵, Wagdy M Eldehna^{6

7}, Fotouh R Mansour⁸

Affiliations

¹ Pharmaceutical Services Center, Faculty of Pharmacy, Tanta University, Tanta, 31111, Egypt.
² Tanta Universal Teaching Hospital, Tanta University, Tanta, 31111, Egypt.
³ Department of Medicinal Chemistry, Faculty of Pharmacy, King Salman International University (KSIU), South Sinai, Egypt.
⁴ Department of Pharmaceutics, Faculty of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia.
⁵ Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
⁶ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University, Kafrelsheikh, P.O. Box33516, Egypt.
⁷ School of Biotechnology, Badr University in Cairo, Badr City, Cairo 11829, Egypt.
⁸ Department of Pharmaceutical Analytical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31111, Egypt.

PMID: 37594095
DOI: 10.2174/1573409920666230818092445

Abstract

Introduction: The conventional processes of drug discovery are too expensive, time-consuming 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.

Keywords: COVID-19; Common Figs; Coronavirus pandemic; Ficus carica; molecular modeling.