Molecular Docking, Molecular Dynamic Simulation and ADME of Some Plant Extracts and their Effects on COVID-19 Patients


  • Dhia A. Hanoush Dhi Qar Education Directorate,Dhi Qar, Iraq
  • Amjad H. Al-Auqaili Iraqi Ministry of Health,Baghdad, Iraq
  • Mustafa Mansour Department of Medicinal Chemistry, Faculty of Pharmacy, Nahda University, Beni Suef, Egypt
  • Arabinda Ghosh Microbiology Division, Department of Botany, Gauhati University, Gauhati University, Guwahati, Assam, India


Alliin,, Marrubin,, Molecular docking,, SARS-CoV2,, Thymoquinone,, MD simulation


The coronavirus disease 2019 (COVID-19) is caused by the recently discovered coronavirus and affects several countries worldwide. Some medications may alleviate or minimize some of the disease symptoms, but no drug have been proven to prevent or cure it. However, this study was aimed at investigating the role of some medicinal plants as potent inhibitors of COVID-19 main protease (MPro). More than 250 plant extracts with antiviral activity were exploited for their potential SARS-CoV2 medication using molecular docking. The conformational stability of the compounds extracted from the plants with MPro interactions was evaluated using molecular dynamics simulations. Then, the plant extracts with the highest binding energies were used for treatments by administering them to 50 COVID-19 patients, while the other 50 cases received only the drug without the plant extracts. The results of the theoretical analysis revealed high binding energies for seven compounds. Alliin stabilized COVID-19’s MPro while retaining critical connections and remained stable throughout the simulations. Marrubin and thymoquinone are also capable of protein stabilization over the simulated time. The test plants were observed  to  be effective against the virus in the COVID-19 patients, with a disease symptom improvement response rate of 78-86 and 60-72% for the first and second groups, respectively. Also, the percentage of oxygen increased from the second day after taking the extracts. Ground-glass opacity disappeared from the second group that received the  plant extracts. The findings of this study suggest that these compounds have a great potential for therapeutic activity if isolated and administered alone.


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How to Cite

A. Hanoush, D., H. Al-Auqaili, A., Mansour, M., & Ghosh, A. (2022). Molecular Docking, Molecular Dynamic Simulation and ADME of Some Plant Extracts and their Effects on COVID-19 Patients: Tropical Journal of Natural Product Research (TJNPR), 6(8), 1233–1240. Retrieved from