Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus

Sitti Nur Aidah Lya Citra; Arfan Arfan; Armid Alroem; La Ode Santiaji Bande; Irnawati Irnawati; Muhammad Arba

Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus

Abstract

Influenza is an infectious disease of the respiratory system caused by the influenza virus. Influenza virus RNA polymerase (RdRp) is essential in viral RNA replication and transcription. This polymerase has acid polymerase (PA) and polymerase basic 1 (PB1) subunits responsible for viral endonuclease and proteolytic activity. This study aims to determine the potential and interactions of the biochemical constituents of turmeric (Curcuma longa) and bitter (Andrographis paniculata) against the polymerase PA-PB1 (PDB ID: 3CM8) from the influenza A virus. The study was carried out using the molecular docking workflow method with a combination of standard-precision (SP), extraprecision (XP), and induced fit docking (IFD) utilizing the Maestro's Schrodinger. The docking result successfully identified seven compounds in C. longa and thirty-four in A. paniculata, which had a better docking score than R151785 as a reference ligand. XP docking showed compounds 1 from C. longa with a score of -7.555 kcal/mol and 4 from A. paniculata with a score of -9.156 kcal/mol. The IFD method results identified compounds 3 from C. longa and 5 from A. paniculata as potential compounds in inhibiting the activity of the polymerase PA-PB1 with a docking score of -9.979 kcal/mol, and -13.153 kcal/mol, respectively. All the best compounds interacted with critical residues such as Thr7, Gln16, Gln587, Ser594, Lys643, Ser647, Ser659, Ser662, Arg663, and Asn703 of the polymerase PA-PB1 enzyme from influenza A virus. The best compound in turmeric showed an excellent GI absorption profile, and the best compound in bitter showed a good safety profile because it was predicted to only inhibit the CYP3A4 enzyme. All the best compounds from these two plants fulfilled the criteria for oral drugs based on Lipinski's rules. Based on the research, these two plants have a potential antiviral activity to be verified experimentally as a candidate for Influenza A virus inhibitor.

Keywords

References

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Details

Primary Language

English

Subjects

Pharmacology and Pharmaceutical Sciences (Other)

Journal Section

Research Article

Authors

Sitti Nur Aidah Lya Citra This is me
0009-0004-6968-6343
Indonesia

Arfan Arfan This is me
0000-0003-3004-7101
Indonesia

Armid Alroem This is me
0000-0002-5821-0284
Indonesia

La Ode Santiaji Bande This is me
0000-0003-4639-8934
Indonesia

Irnawati Irnawati This is me
0000-0001-8054-1664
Indonesia

Muhammad Arba ^*
0000-0001-7254-2659
Indonesia

Publication Date

June 28, 2025

Submission Date

August 2, 2022

Acceptance Date

September 18, 2022

Published in Issue

Year 2023 Volume: 27 Number: 1

IZ

https://izlik.org/JA38LT88SU

Cite

RIS / Bibtex

APA

Citra, S. N. A. L., Arfan, A., Alroem, A., Bande, L. O. S., Irnawati, I., & Arba, M. (2025). Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus. Journal of Research in Pharmacy, 27(1), 221-231. https://izlik.org/JA38LT88SU

AMA

1.Citra SNAL, Arfan A, Alroem A, Bande LOS, Irnawati I, Arba M. Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus. J. Res. Pharm. 2025;27(1):221-231. https://izlik.org/JA38LT88SU

Chicago

Citra, Sitti Nur Aidah Lya, Arfan Arfan, Armid Alroem, La Ode Santiaji Bande, Irnawati Irnawati, and Muhammad Arba. 2025. “Docking-Based Workflow and ADME Prediction of Some Compounds in Curcuma Longa and Andrographis Paniculata As Polymerase PA-PB1 Inhibitors of Influenza A H5N1 Virus”. Journal of Research in Pharmacy 27 (1): 221-31. https://izlik.org/JA38LT88SU.

EndNote

Citra SNAL, Arfan A, Alroem A, Bande LOS, Irnawati I, Arba M (June 1, 2025) Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus. Journal of Research in Pharmacy 27 1 221–231.

IEEE

[1]S. N. A. L. Citra, A. Arfan, A. Alroem, L. O. S. Bande, I. Irnawati, and M. Arba, “Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus”, J. Res. Pharm., vol. 27, no. 1, pp. 221–231, June 2025, [Online]. Available: https://izlik.org/JA38LT88SU

ISNAD

Citra, Sitti Nur Aidah Lya - Arfan, Arfan - Alroem, Armid - Bande, La Ode Santiaji - Irnawati, Irnawati - Arba, Muhammad. “Docking-Based Workflow and ADME Prediction of Some Compounds in Curcuma Longa and Andrographis Paniculata As Polymerase PA-PB1 Inhibitors of Influenza A H5N1 Virus”. Journal of Research in Pharmacy 27/1 (June 1, 2025): 221-231. https://izlik.org/JA38LT88SU.

JAMA

1.Citra SNAL, Arfan A, Alroem A, Bande LOS, Irnawati I, Arba M. Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus. J. Res. Pharm. 2025;27:221–231.

MLA

Citra, Sitti Nur Aidah Lya, et al. “Docking-Based Workflow and ADME Prediction of Some Compounds in Curcuma Longa and Andrographis Paniculata As Polymerase PA-PB1 Inhibitors of Influenza A H5N1 Virus”. Journal of Research in Pharmacy, vol. 27, no. 1, June 2025, pp. 221-3, https://izlik.org/JA38LT88SU.

Vancouver

1.Sitti Nur Aidah Lya Citra, Arfan Arfan, Armid Alroem, La Ode Santiaji Bande, Irnawati Irnawati, Muhammad Arba. Docking-based workflow and ADME prediction of some compounds in Curcuma longa and Andrographis paniculata as polymerase PA-PB1 inhibitors of influenza A/H5N1 virus. J. Res. Pharm. [Internet]. 2025 Jun. 1;27(1):221-3. Available from: https://izlik.org/JA38LT88SU