Molecular Docking and Antiviral Potential of Selected Medicinal Plants to Combat COVID-19


  • Muhammad Jahangeer Department of Biochemistry, Government College University Faisalabad Pakistan, 38000.
  • Zahed Mahmood
  • Hira Shahid
  • Naveed Munir
  • Zahid Hussain
  • Areej Riasat
  • Shahzad Ismaeel
  • Usman Ali
  • Rehana Ramzan



COVID-2019, SARS-CoV-2 spike protein, Mpro; 6LU7, Medicinal Plant Compounds, Docking, Tinospora cordifolia, dermaseptin, antiviral peptide


The current emergence of the COVID-19 virus has originated a global disaster due to the unavailability of any type of vaccine or drug which can be effective and determined to combat it. Naturally, various probabilities (such as herbal remedies with known medical importance) have been investigated by scientists. Research of systematic scientific (starting from silico research) of herbal medicine in specific and any type of drug in common is now possible that is building blocks (proteins) of COVID-19 which are already being identified. Mpro or 3CLpro is the main protease of the COVID-19 virus which have an important CoV enzyme and an attractive drug target because it plays a very important role in the viral replication and transcription. By using molecular docking scientist’s aims to explore bioactive chemicals which are found in medicinal plants such as potential COVID-19 Mpro inhibitors. Molecular docking was performed by Autodock 4.2, and the Lamarckian Genetic Algorithm, for analyzing the possibility of a dock. Although, further research is needed here to investigate their uses of potential drug. And the search for new drugs, especially through the use of antiviral peptides, is a very possible and protein-protein docking were performed using silico methods to identify, test, and evaluate cell interactions and interactions of dermaseptin peptide molecules produced by Phyllomedusa frogs against SARS-CoV-2 spike protein macromolecule, with its effect on the surface attachment of the ACE-2 (Angiotensin Converting Enzyme-2) receptor. Therefore, it is hoped that the dermaseptin-S9 peptide molecule may continue to be studied in the formulation of antibodies to anti-virus peptides that will be able to control COVID-19 infectious diseases.



How to Cite

Jahangeer, M., Mahmood, Z. ., Shahid, H., Munir, N., Hussain, Z., Riasat, A., Ismaeel, . S. ., Ali, U. ., & Ramzan, R. . (2021). Molecular Docking and Antiviral Potential of Selected Medicinal Plants to Combat COVID-19. FRONTIERS IN CHEMICAL SCIENCES, 2(1), 19-43.