ISC, DOAJ, CAS, Google Scholar......

Document Type : Research Paper


Lecturer of Pharmaceutical Chemistry


This current research aims to find candidate anti-COVID-19 compounds from the natural herbal sources, mainly, strychnine bush (Strychnos lucida), pineapple (Ananas comosus), and ginger (Zingiber officinale) to act as efficient blockers of the coronaviral-2 main protease (Mpro) receptor based on computational molecular docking modeling evaluation. The docking protocol was carried out using mainly N3 comparison utilizing four known potential anti-COVID-19 drugs, favipiravir/GS-441524/remdesivir/hydroxychloroquine, as positive controls. The docking results frankly show that the compounds ananas 26/zingiberenol/zingiberol have higher inhibitory binding affinities compared to the native ligand N3 and the other tested ingredients/references. Ananas 26 compound has the strongest hydrogen bonds with the coronaviral-2 Mpro active amino acid residues. Potential candidate compounds as COVID-19 Mpro inhibitors, ananas 26 from pineapple and zingiberenol as well as zingiberol from ginger, can further be subjected to potential inhibitor assays and in vitro/in vivo tests for evaluating and proving their biological activities against SARS-CoV-2 and COVID-19.


Main Subjects

  1. S. Hui, E. I. Azhar, T. A. Madani, F. Ntoumi, R. Kock, O. Dar, G. Ippolito, T. D. Mchugh, Z. A. Memish, C. Drosten, A. Zumla and E. Petersen, Int. J. Infect. Dis., 91, 264–266(2020).
  2. -Y. Li, Z. You, Q. Wang, Z.-J. Zhou, Y. Qiu, R. Luo and X.-Y. Ge, Microbes Infect., 22, 80–85(2020).
  3. Wu, Y. Liu, Y. Yang, P. Zhang, W. Zhong, Y. Wang, Q. Wang, Y. Xu, M. Li, X. Li, M. Zheng, L. Chen and H. Li, Acta Pharm. Sin. B, 10, 766–788, (2020).
  4. Jiang, L. Du and Z. Shi, Emerg. Microbes Infect., 9, 275–277(2020).
  5. M. Rabie, Mol. Diversity, In Press.
  6. -T. Lin, W.-C. Hsu and C.-C. Lin, J. Tradit. Complement. Med., 4, 24–35 (2014).
  7. P. MartinezF. Sasse, M. Brönstrup, J. Diez and A. Meyerhans, Nat. Prod. Rep., 32, 29–48, (2015).
  8. Jin, X. Du, Y. Xu, Y. Deng, M. Liu, Y. Zhao, B. Zhang, X. Li, L. Zhang, C. Peng, Y. Duan, J. Yu, L. Wang, K. Yang, F. Liu, R. Jiang, X. Yang, T. You, X. Liu, X. Yang, F. Bai, H. Liu, X. Liu, L. W. Guddat, W. Xu, G. Xiao, C. Qin, Z. Shi, H. Jiang, Z. Rao and H. Yang, Nature582, 289–293(2020).
  9. Anand, J. Ziebuhr, P. Wadhwani, J. R. Mesters and R. Hilgenfeld, Science, 300, 1763–1767(2003).
  10. Hilgenfeld, FEBS J., 281, 4085–4096(2014).
  11. Yang, M. Yang, Y. Ding, Y. Liu, Z. Lou, Z. Zhou, L. Sun, L. Mo, S. Ye, H. Pang, G. F. Gao, K. Anand, M. Bartlam, R. Hilgenfeld and Z. Rao, Proc. Natl. Acad. Sci., 100, 13190–13195(2003).
  12. Cai, M. Yang, D. Liu, J. Chen, D. Shu, J. Xia, X. Liao, Y. Gu, Q. Cai, Y. Yang, C. Shen, X. Li, L. Peng, D. Huang, J. Zhang, S. Zhang, F. Wang, J. Liu, L. Chen, S. Chen, Z. Wang, Z. Zhang, R. Cao, W. Zhong, Y. Liu and L. Liu, Engineering, 6, 1192–1198(2020).
  13. T. Eastman, J. S. Roth, K. R. Brimacombe, A. Simeonov, M. Shen, S. Patnaik and M. D. Hall, ACS Cent. Sci. 6, 672–683(2020 ).
  14. Gautret, J.-C. Lagier, P. Parola, V. T. Hoang, L. Meddeb, M. Mailhe, B. Doudier, J. Courjon, V. Giordanengo, V. E. Vieira, H. Tissot-Dupont, S. Honoré, P. Colson, E. Chabrière, B. La Scola, J.-M. Rolain, P. Brouqui and D. Raoult, Int. J. Antimicrob. Agents, 56, 105949(2020).
  15. Gusmailina and S. Komarayati, Pros. Sem. Nas. Masy. Biodiv. Indon., 1, 1741–1746(2015)
  16. Ma, S.-Y. Xiao, Z.-G. Li, W. Wang and L.-J. Du, J. Chromatogr. A, 1165, 39–44(2007).
  17. Liu, J. Liu and Y. Zhang, Biomed Res. Int., 5370823(2019).
  18. Csizmadia, MarvinSketch and MarvinView: Molecule Applets for the World Wide Web, (2019).
  19. M. Morris, R. Huey, W. Lindstrom, M. F. Sanner, R. K. Belew, D. S. Goodsell and A. J. Olson, J. Comput. Chem., 30, 2785–2791 (2009)
  20. A. Laskowski and M. B. Swindells, J. Chem. Inf. Model., 51, 2778–2786(2011).
  21. Wolber and T. Langer, J. Chem. Inf. Model. 45, 160–169 (2005).
  22. Kirchmair, P. Markt, S. Distinto, G. Wolber and T. Langer, J. Comput.-Aided Mol. Des., 22, 213–228(2008).
  23. Anand, G. J. Palm, J. R. Mesters, S. G. Siddell, J. Ziebuhr and R. Hilgenfeld, EMBO J., 21, 3213–3224(2002).