Analisis in silico interaksi senyawa kurkuminoid terhadap enzim main protease 6LU7 dari SARS-CoV-2

Winih Kinasih et al., Duta Pharma Journal, doi:10.47701/djp.v3i1.2904

Jun 2023

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In Silico study of the interaction between curcumin and its derivatives with the main protease enzyme from SARS-CoV-2. The compounds tested were curcumin, bisdemethoxycurcumin, and demethoxycurcumin. All compounds met the requirements of Lipinski's Rule of Five, indicating they have drug-like properties. Bisdemethoxycurcumin had the highest binding affinity (lowest docking score of -6.7 kcal/mol) to the protease, suggesting it is the most potent inhibitor of the enzyme. Bisdemethoxycurcumin shared the most amino acid residues with the reference ligand favipiravir. This suggests bisdemethoxycurcumin has potential as an antiviral agent against SARS-CoV-2 by inhibiting its main protease enzyme.

18 preclinical studies support the efficacy of curcumin for COVID-19:

9 In Silico studies Kandeil, Nag, Rampogu, Sekiou, Singh, Srivastava, Suravajhala, Thapa, Winih Kinasih

9 In Vitro studies Bahun, Bormann, Goc, Goc (B), Guijarro-Real, Kandeil, Leka, Teshima, Wu

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1. Bahun et al., Inhibition of the SARS-CoV-2 3CLpro main protease by plant polyphenols, Food Chemistry, doi:10.1016/j.foodchem.2021.131594.sciencedirect.com, doi.org.

2. Bormann et al., Turmeric Root and Its Bioactive Ingredient Curcumin Effectively Neutralize SARS-CoV-2 In Vitro, Viruses, doi:10.3390/v13101914.mdpi.com, doi.org.

3. Goc et al., Inhibitory effects of specific combination of natural compounds against SARS-CoV-2 and its Alpha, Beta, Gamma, Delta, Kappa, and Mu variants, European Journal of Microbiology and Immunology, doi:10.1556/1886.2021.00022.akjournals.com, doi.org.

4. Goc (B) et al., Phenolic compounds disrupt spike-mediated receptor-binding and entry of SARS-CoV-2 pseudo-virions, PLOS ONE, doi:10.1371/journal.pone.0253489.plos.org, doi.org.

5. Guijarro-Real et al., Potential In Vitro Inhibition of Selected Plant Extracts against SARS-CoV-2 Chymotripsin-Like Protease (3CLPro) Activity, Foods, doi:10.3390/foods10071503.mdpi.com, doi.org.

6. Kandeil et al., Bioactive Polyphenolic Compounds Showing Strong Antiviral Activities against Severe Acute Respiratory Syndrome Coronavirus 2, Pathogens, doi:10.3390/pathogens10060758.mdpi.com, doi.org.

7. Leka et al., In vitro antiviral activity against SARS-CoV-2 of common herbal medicinal extracts and their bioactive compounds, Phytotherapy Research, doi:10.1002/ptr.7463.wiley.com, doi.org.

8. Nag et al., Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study, Computers in Biology and Medicine, doi:10.1016/j.compbiomed.2022.105552.sciencedirect.com, doi.org.

9. Rampogu et al., Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual Inhibitor for SARS-CoV-2, International Journal of Molecular Sciences, doi:10.3390/ijms23031771.mdpi.com, doi.org.

10. Sekiou et al., In-Silico Identification of Potent Inhibitors of COVID-19 Main Protease (Mpro) and Angiotensin Converting Enzyme 2 (ACE2) from Natural Products: Quercetin, Hispidulin, and Cirsimaritin Exhibited Better Potential Inhibition than Hydroxy-Chloroquine Against COVID-19 Main Protease Active Site and ACE2, ChemRxiv, doi:10.26434/chemrxiv.12181404.v1.chemrxiv.org, doi.org.

11. Singh et al., Potential of turmeric-derived compounds against RNA-dependent RNA polymerase of SARS-CoV-2: An in-silico approach, Computers in Biology and Medicine, doi:10.1016/j.compbiomed.2021.104965.sciencedirect.com, doi.org.

12. Srivastava et al., Paradigm of Well-Orchestrated Pharmacokinetic Properties of Curcuminoids Relative to Conventional Drugs for the Inactivation of SARS-CoV-2 Receptors: An In Silico Approach, Stresses, doi:10.3390/stresses3030043.mdpi.com, doi.org.

13. Suravajhala et al., Comparative Docking Studies on Curcumin with COVID-19 Proteins, MDPI AG, doi:10.20944/preprints202005.0439.v3.preprints.org, doi.org.

14. Teshima et al., Antiviral activity of curcumin and its analogs selected by an artificial intelligence-supported activity prediction system in SARS-CoV-2-infected VeroE6 cells, Natural Product Research, doi:10.1080/14786419.2023.2194647.tandfonline.com, doi.org.

15. Thapa et al., In-silico Approach for Predicting the Inhibitory Effect of Home Remedies on Severe Acute Respiratory Syndrome Coronavirus-2, Makara Journal of Science, doi:10.7454/mss.v27i3.1609.ac.id, doi.org.

16. Winih Kinasih et al., Analisis in silico interaksi senyawa kurkuminoid terhadap enzim main protease 6LU7 dari SARS-CoV-2, Duta Pharma Journal, doi:10.47701/djp.v3i1.2904.ac.id, doi.org.

17. Wu et al., Potential Mechanism of Curcumin and Resveratrol against SARS-CoV-2, Research Square, doi:10.21203/rs.3.rs-2780614/v1.researchsquare.com, doi.org.

Winih Kinasih et al., 30 Jun 2023, peer-reviewed, 3 authors.

Contact: ahone.far02@gmail.com.

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

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ANALISIS IN SILICO INTERAKSI SENYAWA KURKUMINOID TERHADAP ENZIM MAIN PROTEASE 6LU7 DARI SARS-COV-2

Angkininta Ayu, Winih Kinasih, Fadilah Qonitah

Covid-19 merupakan penyakit yang disebabkan coronavirus jenis baru (SARS-CoV-2) di akhir tahun 2019. Sampai saat ini tidak ada obat khusus yang tersedia untuk mengobati penyakit ini. Pengobatan tradisional telah memainkan peran positif dalam memerangi Covid-19. Beberapa senyawa aktif mulai dilakukan penelitian untuk menangkal virus Covid-19 salah satunya adalah senyawa kurkumin. Kurkumin merupakan senyawa aktif dari tanaman kunyit dan temulawak. Berdasarkan penelitian dilaporkan kurkumin dapat menghambat agregasi trombosit, antidiabetes, antitumor, efek antiinflamasi, efek antioksidan, dan antivirus. Penelitian ini bertujuan untuk mengetahui interaksi antara senyawa kurkuminoid terhadap enzim main protease 6LU7 dari SARS CoV-2 serta senyawa kurkuminoid yang dapat berikatan dengan enzim main protease 6LU7 dari SARS CoV-2. Penelitian ini termasuk jenis penelitian eksperimental secara in silico. Hasil penelitian ini diperoleh senyawa uji kurkumin dan turunannya yaitu kurkumin, bisdemetoksikurkumin, dan demetoksikurkumin telah memenuhi syarat hukum Lipinksi Rule of Five. Bisdemetoksikurkumin memiliki kemampuan sebagai antivirus SARS-CoV-2 karena memiliki persamaan residu asam amino paling banyak dengan ligan pembanding (Favipiravir) yaitu residu ASN A

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