Original Article

Mulberrofuran G, a Potent Inhibitor of SPIKE Protein of SARS Corona Virus 2


Background: At the onset of the 2020 year, Coronavirus disease (COVID-19) has become a pandemic and infected many people worldwide. Despite all efforts, no cure was found for this infection. Bioinformatics and medicinal chemistry have a potential role in the primary consideration of drugs to treat this infection. With virtual screening and molecular docking, some potent compounds and medications can be found and modified and then applied to treat disease in the next steps.Methods: By virtual screening method and PRYX software, some Food and Drug Administration (FDA) approved drugs and natural compounds have been docked with the SPIKE protein of SARS-CoV-2. Some more potent agents have been selected, and then new structures are designed with better affinity than them. After that, we searched for the molecules with a similar structure to designed compounds to find the most potent compound to our target.Results: Because of the study of structures and affinities, mulberrofuran G was the most potent compound in this study. The compound has interacted strongly with residues in the probably active site of SPIKE.Conclusion: Mulberrofuran G can be a treatment agent candidate for COVID-19 because of its good affinity to SPIKE of the virus and inhibition of virus-cell adhesion and entrance.

1. Hamilton JJ, Turner K, Lichtenstein Cone M. Responding to the Pandemic: Challenges With Public Health Surveillance Systems and Development of a COVID-19 National Surveillance Case Definition to Support Case-Based Morbidity Surveillance During the Early Response. J Public Health Manag Pract. 2021;27 Suppl 1, COVID-19 and Public Health: Looking Back, Moving Forward:S80-S86.
2. Ibernon M, Bueno I, Rodríguez-Farré N, et al. The impact of COVID-19 in hemodialysis patients: Experience in a hospital dialysis unit. Hemodial Int 2021;25(2):205-213.
3. Mustaffa N, Lee SY, Mohd Nawi SN, et al. COVID-19 in the elderly: A Malaysian perspective. J Glob Health 2020;10(2):020370.
4. Choi MJ, Kang M, Shin SY, et al. Comparison of antiviral effect for mild-to-moderate COVID-19 cases between lopinavir/ritonavir versus hydroxychloroquine: A nationwide propensity score-matched cohort study. Int J Infect Dis2021;102:275-281.
5. Geng CA, Ma YB, Zhang XM, et al. Mulberrofuran G and isomulberrofuran G from Morus alba L.: anti-hepatitis B virus activity and mass spectrometric fragmentation. J Agric Food Chem 2012;60(33):8197-202.
6. Koirala P, Seong SH, Zhou Y, Shrestha S, Jung HA, Choi JS. Structure⁻Activity Relationship of the Tyrosinase Inhibitors Kuwanon G, Mulberrofuran G, and Albanol B from Morus Species: A Kinetics and Molecular Docking Study. Molecules 2018;23(6):1413.
7. Rogosnitzky M, Okediji P, Koman I. Cepharanthine: a review of the antiviral potential of a Japanese-approved alopecia drug in COVID-19. Pharmacol Rep 2020;72(6):1509-16.
8. Basu A, Sarkar A, Maulik U. Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2. Sci Rep 2020;10(1):17699.
9. Lehrer S, Rheinstein PH. Ivermectin Docks to the SARS-CoV-2 Spike Receptor-binding Domain Attached to ACE2. In vivo 2020;34(5):3023-6.
10. Zhang XY, Huang HJ, Zhuang DL, et al. Biological, clinical and epidemiological features of COVID-19, SARS and MERS and AutoDock simulation of ACE2. Infect Dis Poverty 2020;9(1):99.
11. Alamri MA, Altharawi A, Alabbas AB, Alossaimi MA, Alqahtani SM. Structure-based virtual screening and molecular dynamics of phytochemicals derived from Saudi medicinal plants to identify potential COVID-19 therapeutics. Arabian Journal of Chemistry 2020;13(9):7224-34.
IssueVol 9, No 2 (Spring 2021) QRcode
SectionOriginal Article(s)
DOI https://doi.org/10.18502/jpc.v9i2.6610
Mulberrofuran G; Covid-19; Spike Glycoprotein

Rights and permissions
Creative Commons License This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
How to Cite
Hosseini F, Motamedi M. Mulberrofuran G, a Potent Inhibitor of SPIKE Protein of SARS Corona Virus 2. J Pharm Care. 2021;9(2):74-81.