In Silico Study of Bajakah Compounds (Spatholobus suberectus) to ProteaseSARS-CoV-2 Inhibitor

Authors

  • Norhayati Norhayati University of Muhammadiyah Banjarmasin, Indonesia Author
  • Andika Andika University of Muhammadiyah Banjarmasin, Indonesia Author https://orcid.org/0000-0002-4621-7315
  • Aris Purwanto University of Muhammadiyah Banjarmasin, Indonesia Author

DOI:

https://doi.org/10.30872/jsk.v5i2.p78-89

Keywords:

SARS-CoV-2, bajakah, molecular docking, licochalcone A

Abstract

Coronavirus Disease 2019 or COVID-19 is caused by a virus called Severe Acute Respiratory Syndrome Coronavirus 2. Until now, there is no specific treatment guide in dealing with COVID-19 in Indonesia. The curative pharmacological therapy for COVID-19 used is antiviral such as lopinavir, ritonavir, and oseltamivir, currently based on trial and error. This study carried out a Molecular Docking Analysis of 16 compounds owned by the Bajakah plant (Spatholobus suberectus). Oseltamivir was used as a control, and validation was carried out on a natural ligand, namely boceprevir against the main protease CoV or Mpro, 7C6S and the result was 1.47 Å using Toshiba hardware and AutoDock Tools, ChemSketch, Discovery Studio, Avogadro, UCSF Chimera software. Lipinski Rules of Five (RO5) analysis and ADMET analysis using SWISSADME and admetSAR. Licochalcone A compound had the best binding energy and inhibition constant values of -7.98 kcal/mol and 1.42 ?M. In contrast, the 6-Methoxyeriodictyol compound had fewer binding energy and inhibition constants, namely -5.24 kcal/mol and 143.04 ?M, respectively. In addition to the licochalcone A compound, the afrormosin compound, 3'4'7'-trihydroxyflavone, formononetin, cajanin, and dihydrokaempferol showed good binding energy values and inhibition constants compared to oseltamivir (control), so that these compounds have the potential to inhibit Mpro SARS-COV-2 or the virus that causes COVID-19. Analysis of Lipinski Rules of Five and ADMET is used to determine the properties of a molecule on the pharmacokinetics of drugs in the human body, and the results obtained to meet the requirements so that it is potentially effective for oral consumption.

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Published

2025-01-14

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Vol. 5 No. 2 (2023): J. Sains Kes.

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How to Cite

[1]
N. Norhayati, A. Andika, and A. . Purwanto, “In Silico Study of Bajakah Compounds (Spatholobus suberectus) to ProteaseSARS-CoV-2 Inhibitor”, J. Sains. Kes, vol. 5, no. 2, pp. 78–89, Jan. 2025, doi: 10.30872/jsk.v5i2.p78-89.

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