Molecular Docking of Secondary Metabolite Compounds of Andrographis Paniculata Plant as Potential Covid-19 Drug Candidate

Authors

  • Netty Ino Ishak Program Studi Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Negeri Gorontalo, Indonesia Author
  • Akram La Kilo Program Studi Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Negeri Gorontalo, Indonesia Author https://orcid.org/0000-0002-4885-1838
  • Dandi Saputra Halidi Program Studi Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Negeri Gorontalo, Indonesia Author
  • La Ode Aman Program Studi Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Negeri Gorontalo, Indonesia Author
  • Jafar La Kilo Program Studi Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Negeri Gorontalo, Indonesia Author
  • Wenny J.A. Musa Program Studi Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Negeri Gorontalo, Indonesia Author

Keywords:

Andrographis paniculata, Covid-19 drug, Mpro receptor, molecular docking

Abstract

The aim of this research was to investigate the interaction between secondary metabolite compounds and the Mpro receptor, which was the main protein in Covid-19. Ligand-receptor interactions were studied using the Molecular Docking method. The validation results indicated that the test ligand Andrographolide had a higher affinity value compared to the standard ligand, with a value of -6.6 kcal/mol compared to the standard ligand's -7.5 kcal/mol. Additionally, the compound 14-Acetyl-3,19-isopropylideneandrographolide, 5,4 dihydroxy-7,8,2',3'-tetramethoxyflavone-5-glucoside had an affinity of -7.5 kcal/mol, Andrographidin A had -7.6 kcal/mol, Andrographiside had -7.7 kcal/mol, Skullcapflavone I had 7.7 kcal/mol, 5-Hydroxy-7,8,2'-trimethoxyflavone-5-glucoside had -7.7 kcal/mol, Apigenin had 7.7 kcal/mol, 5-Hydroxy-7,8-dimethoxyflavone-5-glucoside had -7.8 kcal/mol, Neoandrographolide had -7.8 kcal/mol, Andropanoside had -7.9 kcal/mol, Wogonin-5 glucoside had -8.1 kcal/mol, 5,2',3'-Trihydroxy-7,8-dimethoxyflavone-3'-glucoside had -8.4 kcal/mol, and Bisandrographolide had -8.5 kcal/mol. From the molecular docking results, the secondary metabolite compounds from the Andrographis paniculata plant exhibited significant interactions surpassing the standard ligand N3. Active residue interactions observed included Phe140, Leu141, Asn142, Gly143, His163, Glu166, Gln189, and Thr190.

References

M. Suciady, M. Meiliana, and D. N. Hendryanti, “Studi Literatur: Potensi Tanaman Herbal Indonesia sebagai Imunostimulan dan Anti-stress untuk Pencegahan Covid-19 Berbasis Evidence-based Analysis,” Prax. J. Sains, Teknol. Masy. dan Jejaring, vol. 4, no. 1, p. 90, 2021, doi: 10.24167/praxis.v4i1.3607.

D. Kc, “Antiviral properties of medicinal plants of human diseases,” Int. J. Chem. Stud., vol. 8, pp. 2922–2924, 2020.

A. Devidas, “Investigation of Antiviral Properties of Medicinal Plant Extracts Research,” 2014.

P. O. Oladosu, N. Moses, O. P. Adigwe, and H. O. Egharevba, “Potentials of Medicinal Plants with Antiviral Properties: The Need for a Paradigm Shift in Developing Novel Antivirals Against COVID-19,” J. Adv. Med. Med. Res., 2021.

B. Pujiasmanto and I. R. Manurung, “Identification of Sambiloto agroecology as a basis for utilization and conservation of germplasm,” IOP Conf. Ser. Earth Environ. Sci., vol. 1016, 2022.

A. F. Shofa, T. Alam, and N. Nuralih, “Uji Aktivitas Sitotoksik Ekstrak Polar, Semipolar, dan Non-Polar Daun Sambiloto (Andrographis paniculata) terhadap Sel Kanker Hati (HepG2),” J. Kefarmasian Indones., 2022.

T. J. E. Tarigan et al., “Effects of Sambiloto (Andrographis paniculata) on GLP-1 and DPP-4 Concentrations between Normal and Prediabetic Subjects: A Crossover Study.,” Evid. Based. Complement. Alternat. Med., vol. 2022, p. 1535703, 2022, doi: 10.1155/2022/1535703.

M. Sirat et al., “The Effect of Suplementation of Sambiloto (Andrographis paniculata) Extract Through Drinking Water on Total Erythrocytes and Total Leucocytes of Broiler,” J. Ris. dan Inov. Peternak. (Journal Res. Innov. Anim., 2022.

M. Yolanda, S. B. Etika, and R. Riga, “KAJIAN FITOKIMIA DAN SIFAT ANTI BAKTERI JAMUR ENDOFITIK RS-1 PADA RANTING ANDROGRAPHIS PANICULATA (SAMBILOTO) DENGAN MEDIA PERTUMBUHAN BERAS MERAH,” EduMatSains J. Pendidikan, Mat. dan Sains, 2022.

X. Y. Lim et al., “Andrographis paniculata (Burm. F.) Wall. Ex Nees, Andrographolide, and Andrographolide Analogues as SARS-CoV-2 Antivirals? A Rapid Review,” Nat. Prod. Commun., vol. 16, 2021.

A. La Kilo, L. O. Aman, I. Sabihi, and J. La Kilo, “Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico,” Indo. J. Chem. Res., vol. 7, no. 1, pp. 9–16, Jul. 2019, doi: 10.30598//ijcr.2019.7-akr.

N. I. Ischak, L. O. Aman, H. Hasan, A. La Kilo, and A. Asnawi, “In silico screening of Andrographis paniculata secondary metabolites as anti-diabetes mellitus through PDE9 inhibition,” vol. 18, no. February, pp. 100–111, 2023, doi: 10.4103/1735-5362.363616.

Z. R. Mochamad, Universitas indonesia penambatan molekuler beberapa senyawa xanton dari tanaman. 2010.

R. Lelita, R. Gunawan, and W. Astuti, “Studi Docking Molekular Senyawa Kuersetin, Kalkon dan Turunannya Sebagai Inhibitor Sel Kanker Payudara MC-7 (Michigan Cancer Foundation-7),” J. At., vol. 2, no. 2, pp. 190–196, 2017.

R. Rustaman, A. Mutalib, R. E. Siregar, and others, “Simulasi Doking Antibodi Monoklonal Chimeric dan Humanized dengan Reseptor HER-1 dan HER-2,” Indones. J. Appl. Sci., vol. 1, no. 1, 2011.

Y. K. Salimi, L. Ode, Z. Wathoni, and N. Ino, “Jurnal Kimia Sains dan Aplikasi Screening of Secondary Metabolite Compounds of Gorontalo Traditional Medicinal Plants Using the In Silico Method as a Candidate for SARS-CoV-2 Antiviral,” vol. 25, no. 10, pp. 382–393, 2022.

Suharna, “Studi In Silico Senyawa Turunan Flavonoid Terhadap Penghambatan Enzim Tironase,” Skripsi, p. 69, 2012.

N. I. Ischak and D. N. Botutihe, “Preliminary Study of Clinical Antidiabetic Activity of Salam Leaves (Eugenia Polyantha) and Sambiloto Leaves (Andrographis Paniculata) in Type 2 Diabetic Patients,” IOP Conf. Ser. Earth Environ. Sci., vol. 589, no. 1, 2020, doi: 10.1088/1755-1315/589/1/012034.

Z. Jin et al., “Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors,” Nature, vol. 582, no. 7811, pp. 289–293, 2020, doi: 10.1038/s41586-020-2223-y.

F. J. Kelutur, “Sterol Constituents of Sea Fan (Gorgonia mariae) as Potential Candidates of MPro Protein SARS-CoV-2 Inhibitor: in silico Study,” Indo. J. Chem. Res., 2022.

A. Mishra, Y. Pathak, G. Choudhir, A. Kumar, S. K. Mishra, and V. N. Tripathi, “Abstract 712: Anticancer natural compounds as potential inhibitors of novel coronavirus (COVID19) main protease: An in-silico study,” COVID-19 and Cancer, 2021.

A. Agusta, D. Wulansari, Praptiwi, A. Fathoni, L. Oktavia, and A. P. Keim, “Papuacerdrus papuana (f. Muell) h.l.li., A NEW SOURCE FOR TWO BIOACTIVE DITERPENES: FERRUGINOL AND transCOMMUNIC ACID THAT VIRTUALLY ACTIVE AGAINST SARS-COV-2,” RASAYAN J. Chem., 2022.

M. F. U. Rehman et al., “Effectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World.,” Antibiot. (Basel, Switzerland), vol. 10, no. 8, Aug. 2021, doi: 10.3390/antibiotics10081011.

M. M. Al-Sanea et al., “Strawberry and Ginger Silver Nanoparticles as Potential Inhibitors for SARS-CoV-2 Assisted by In Silico Modeling and Metabolic Profiling.,” Antibiot. (Basel, Switzerland), vol. 10, no. 7, Jul. 2021, doi: 10.3390/antibiotics10070824.

P. Khanal et al., “Combination of system biology to probe the anti-viral activity of andrographolide and its derivative against COVID-19.,” RSC Adv., vol. 11, no. 9, pp. 5065–5079, Jan. 2021, doi: 10.1039/d0ra10529e.

M. Nazari, M. Nazari, S. P. Arabani, and M. P. Nazarii, “Anti-Inflammation Prediction of Orthosiphon Stamineus Extract Against Covid19 (In Silico Study),” Int. J. Eng. Technol. Sci., 2021.

R. S. Kalra et al., “COVID19-inhibitory activity of withanolides involves targeting of the host cell surface receptor ACE2: insights from computational and biochemical assays.,” J. Biomol. Struct. Dyn., vol. 40, no. 17, pp. 7885–7898, Oct. 2022, doi: 10.1080/07391102.2021.1902858.

N. Vm, “Anti-Inflammation Effects of Rosmarinus Officinalis Extract Against Covid19 Virus (In Silico Study),” Bioequivalence & Bioavailab. Int. J., 2021.

G. V. S. Kumar, R. Manivannan, and B. Nivetha, “In Silico Identification of Flavonoids from Corriandrum sativum Seeds against Coronavirus Covid-19 Main Protease,” J. Drug Deliv. Ther., 2021.

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Published

2024-11-14

Issue

Vol. 5 No. 3 (2023): J. Sains Kes.

Section

Articles

How to Cite

[1]
N. I. Ishak, A. L. Kilo, D. S. Halidi, L. O. Aman, J. L. Kilo, and W. J. Musa, “Molecular Docking of Secondary Metabolite Compounds of Andrographis Paniculata Plant as Potential Covid-19 Drug Candidate”, J. Sains. Kes, vol. 5, no. 3, pp. 324–336, Nov. 2024, Accessed: Dec. 20, 2025. [Online]. Available: https://jsk.ff.unmul.ac.id/index.php/JSK/article/view/403

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