Potency Of Andrographolide, L-Mimosine And Asiaticoside Compound As Antiviral For Covid-19 Based On In Silico Method

Ningrum et al., Proceedings Universitas Muhammadiyah Yogyakarta Undergraduate Conference, doi:10.18196/umygrace.v2i2.418

Jun 2022

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In Silico study showing that andrographolide, L-mimosine, and asiaticoside compounds from Andrographis paniculata, Mimosa pudica and Centella asiatica plants have potential as COVID-19 antivirals by binding to SARS-CoV-2 3CL^pro, NSP3, and PD-ACE2 proteins. Asiaticoside had the best docking scores, stronger than favipiravir and almost as strong as remdesivir, but may have bioavailability issues based on Lipinski's rule of 5. Andrographolide and L-mimosine also showed good binding and complied with Lipinski's rule, suggesting they have potential for further development as COVID-19 antivirals.

22 preclinical studies support the efficacy of andrographolide for COVID-19:

12 In Silico studies1-12

8 In Vitro studies1,13-19

2 In Vivo animal studies16,19

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1. Zhang et al., Effects and Mechanisms of Andrographolide for COVID-19: A Network Pharmacology-Based and Experimentally Validated Study, Natural Product Communications, doi:10.1177/1934578X241288428.sagepub.com, doi.org.

2. Thomas et al., Cheminformatics approach to identify andrographolide derivatives as dual inhibitors of methyltransferases (nsp14 and nsp16) of SARS-CoV-2, Scientific Reports, doi:10.1038/s41598-024-58532-7.nature.com, doi.org.

3. Bhattarai et al., Investigating the binding affinity of andrographolide against human SARS-CoV-2 spike receptor-binding domain through docking and molecular dynamics simulations, Journal of Biomolecular Structure and Dynamics, doi:10.1080/07391102.2023.2174596.tandfonline.com, doi.org.

4. Nguyen et al., The Potential of Ameliorating COVID-19 and Sequelae From Andrographis paniculata via Bioinformatics, Bioinformatics and Biology Insights, doi:10.1177/11779322221149622.sagepub.com, doi.org.

5. Dassanayake et al., Molecular Docking and In-Silico Analysis of Natural Biomolecules against Dengue, Ebola, Zika, SARS-CoV-2 Variants of Concern and Monkeypox Virus, International Journal of Molecular Sciences, doi:10.3390/ijms231911131.mdpi.com, doi.org.

6. Ningrum et al., Potency Of Andrographolide, L-Mimosine And Asiaticoside Compound As Antiviral For Covid-19 Based On In Silico Method, Proceedings Universitas Muhammadiyah Yogyakarta Undergraduate Conference, doi:10.18196/umygrace.v2i2.418.ac.id, doi.org.

7. Ravichandran et al., Identification of Potential Semisynthetic Andrographolide Derivatives to Combat COVID-19 by Targeting the SARS-COV-2 Spike Protein and Human ACE2 Receptor– An In-silico Approach, Biointerface Research in Applied Chemistry, doi:10.33263/BRIAC132.155.biointerfaceresearch.com, doi.org.

8. Saeheng et al., In Silico Prediction of Andrographolide Dosage Regimens for COVID-19 Treatment, The American Journal of Chinese Medicine, doi:10.1142/S0192415X22500732.worldscientific.com, doi.org.

9. Khanal et al., Combination of system biology to probe the anti-viral activity of andrographolide and its derivative against COVID-19, RSC Advances, doi:10.1039/D0RA10529E.rsc.org, doi.org.

10. Rehan et al., A Computational Approach Identified Andrographolide as a Potential Drug for Suppressing COVID-19-Induced Cytokine Storm, Frontiers in Immunology, doi:10.3389/fimmu.2021.648250.frontiersin.org, doi.org.

11. Rajagopal et al., Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach, Future Journal of Pharmaceutical Sciences, doi:10.1186/s43094-020-00126-x.springeropen.com, doi.org.

12. Dey et al., The role of andrographolide and its derivative in COVID-19 associated proteins and immune system, Research Square, doi:10.21203/rs.3.rs-35800/v1.researchsquare.com, doi.org.

13. Chaopreecha et al., Proteomic Analysis Identifies the Glutathione Synthesizing Enzyme Gclc as an Andrographolide Target and a Protective Factor Against Sars-Cov-2 Infection, Elsevier BV, doi:10.2139/ssrn.4876852.ssrn.com, doi.org.

14. Li et al., Andrographolide suppresses SARS-CoV-2 infection by downregulating ACE2 expression: A mechanistic study, Antiviral Therapy, doi:10.1177/13596535241259952.sagepub.com, doi.org.

15. Low et al., The wide spectrum anti-inflammatory activity of andrographolide in comparison to NSAIDs: a promising therapeutic compound against the cytokine storm, bioRxiv, doi:10.1101/2024.02.21.581396.biorxiv.org, doi.org.

16. Wan et al., Synergistic inhibition effects of andrographolide and baicalin on coronavirus mechanisms by downregulation of ACE2 protein level, Scientific Reports, doi:10.1038/s41598-024-54722-5.nature.com, doi.org.

17. Siridechakorn et al., Inhibitory efficiency of Andrographis paniculata extract on viral multiplication and nitric oxide production, Scientific Reports, doi:10.1038/s41598-023-46249-y.nature.com, doi.org.

18. Mohd Abd Razak et al., In Vitro Anti-SARS-CoV-2 Activities of Curcumin and Selected Phenolic Compounds, Natural Product Communications, doi:10.1177/1934578X231188861.sagepub.com, doi.org.

19. Pu et al., The effects and mechanisms of the anti-COVID-19 traditional Chinese medicine, Dehydroandrographolide from Andrographis paniculata (Burm.f.) Wall, on acute lung injury by the inhibition of NLRP3-mediated pyroptosis, Phytomedicine, doi:10.1016/j.phymed.2023.154753.sciencedirect.com, doi.org.

Ningrum et al., 30 Jun 2022, peer-reviewed, 4 authors. Contact: dhecella.winy.fkik19@mail.umy.ac.id1, dita.dwi.fkik20@mail.umy.ac.id2, melisa.j.fkik21@mail.umy.ac.id3, rifki.febriansah@mail.ac.id4.

In Silico studies are an important part of preclinical research, however results may be very different in vivo.

This Paper Andrographol..All

"Strengthening Youth Potential for Sustainable Innovation" 1 Potency Of Andrographolide, L-Mimosine And Asiaticoside Compound As Antiviral For Covid-19 Based On In Silico Method

Dhecella Winy, Cintya Ningrum, Dita Dwi, Zanatus Nur Aini, Melisa Juniananda, Rifki Febriansah

Introduction -COVID-19 is an infectious disease that is a global challenge, making it necessary for innovation and the development of antiviral agents in prevention and treatment efforts. Indonesia is known as a country rich in potential plants as medicine, a potential antiviral plant among them Andrographis paniculata , Mimosa pudica and Centella asiatica. The compound that have antiviral activity in each of these plants are andrographolide (Andrographis paniculata), L-mimosine (Mimosa pudica) and asiaticoside (Centella asiatica). The purpose of this study is to identify the potential of the andrographolide, l-mimosine and asiaticoside to inhibit SARS COV-2 protein and to predict the molecular drug profile which refers to lipinski's rule of 5. Purpose -The purpose of this study was to determine the potential of Andrographis paniculata , Mimosa pudica and Centella asiatica compounds in inhibiting the SARS CoV-2 protein and to determine the prediction of drug profiles such as molecules referring to Lipinski's rule of 5. Methodology -The methods used in this research by molecular docking and lipinski's Ro5 using PKCSM. The control compounds used are favipiravir and remdesivir. Results -The results of the affinity of target protein bonds using molecular docking obtained the best results in NSP3 proteins with An Asiaticoside docking score of -10.1 kcal / mol stronger than favipiravir -5.3 kcal/mol and remdesivir -8.6 kcal/mol. As for the compounds L-mimosine -6.1 kcal / mol and Andrographolide -7.7 kcal / mol. The compounds of andrographolide and L-mimosine showed good results and met the 5 aspects of Lipinski's Ro5, but asiaticoside compounds did not good enough. . Conclusion - The Research has concluded that the compound of the Andrographis paniculata , Mimosa pudica and Centella asiatica have a good potential in inhibiting SARS cov2 protein that is stronger than favipiravir and almost the same with remdesivir activity.

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