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Vol. 36 No. 4 (2024): Vol 36 Issue 4, 2024

Copyright (c) 2024 Alfinda Novi Kristanti, Nanik Siti Aminah, Tio Chritiawan Bramayudha, Khusnul Wardah Mukharomah, Andika Pramudya Wardana, Baso Ilham, Yoshiaki Takaya

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This work is licensed under a Creative Commons Attribution 4.0 International License.

Isolation of Verimol G from Illicium verum Hook.f. Fruit and its Computational Prediction as Antimalarial Agent

https://doi.org/10.14233/ajchem.2024.31287
A.N. Kristanti
Department of Chemistry, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Biotechnology of Tropical Medicinal Plants Research Group, Universitas Airlangga, Surabaya, Indonesia
https://orcid.org/0000-0002-3023-7098
N.S. Aminah
Department of Chemistry, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Biotechnology of Tropical Medicinal Plants Research Group, Universitas Airlangga, Surabaya, Indonesia
https://orcid.org/0000-0002-2767-6006
T.C. Bramayudha
Department of Chemistry, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia
https://orcid.org/0000-0002-5845-1328
K.W. Mukharomah
Department of Chemistry, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia
https://orcid.org/0000-0002-9390-5807
A.P. Wardana
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Surabaya, Surabaya, Indonesia
https://orcid.org/0000-0001-9903-7329
B. Ilham
Department of Chemistry, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia
https://orcid.org/0000-0003-0651-6852
Y. Takaya
Faculty of Pharmacy, Meijo University, Nagoya, Japan
https://orcid.org/0000-0001-8634-6173

Corresponding Author(s) : A.N. Kristanti

alfinda-n-k@fst.unair.ac.id

Asian Journal of Chemistry, Vol. 36 No. 4 (2024): Vol 36 Issue 4, 2024

Abstract

The present research focused on the isolation of the major compound in Illicium verum Hook.f. fruit and exploring its potential as an inhibitor of Plasmodium falciparum through computational approach, molecular docking and dynamic simulation. Verimol G was successfully extracted from the ethyl acetate extract for the first time from fruit. A successful prediction of the preferred orientation of the ligand to the receptor has been determined by the docking molecular approach. A molecular dynamics simulation was also conducted to study the dynamic behaviour of verimol G in relation to wild-type P. falciparum dihydrofolate reductase (PfDHFR). The free binding energy analyses (ΔGbind) of verimol G-PfDHRF was found to be -8.07 kcal mol-1. The decomposition energy results (ΔGbindresidue) showed that there were seven key binding residues which stabilized the binding of verimol G. The anticipated data could potentially serve as valuable insights for the advancement and formulation of an antiplasmodial medicine.

Keywords

Antiplasmodial Plasmodium falciparum Dihydrofolate reductase (DHFR) Molecular docking Dynamic simulation
Kristanti, A., Aminah, N., Bramayudha, T., Mukharomah, K., Wardana, A., Ilham, B., & Takaya, Y. (2024). Isolation of Verimol G from Illicium verum Hook.f. Fruit and its Computational Prediction as Antimalarial Agent. Asian Journal of Chemistry, 36(4), 943–947. https://doi.org/10.14233/ajchem.2024.31287
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References
  1. G.-W. Wang, W.-T. Hu, B.-K. Huang and L.-P. Qin, J. Ethnopharmacol., 136, 10 (2011); https://doi.org/10.1016/j.jep.2011.04.051
  2. Y.N. Liu, X.H. Su, C.H. Huo, X.P. Zhang, Q.W. Shi and Y.C. Gu, Chem. Biodivers., 6, 963 (2009); https://doi.org/10.1002/cbdv.200700433
  3. Q. Zou, Y. Huang, W. Zhang, C. Lu and J. Yuan, Molecules, 28, 7378 (2023); https://doi.org/10.3390/molecules28217378
  4. Y. Huang, J. Zhao, L. Zhou, J. Wang, Y. Gong, X. Chen, Z. Guo, Q. Wang and W. Jiang, Molecules, 15, 7558 (2010); https://doi.org/10.3390/molecules15117558
  5. H. A. Bhatti, S. Khan, S. Faizi, G. Abbas, I. Ali, S. Jawaid, A.N.A. Ali, R. Jamy, F. Shahid, M.A. Versiani and A. Dar, J. Anal. Pharm. Res., 6, 177 (2017); https://doi.org/10.15406/japlr.2017.06.00177
  6. H.N. Khan, S. Rasheed, M.I. Choudhary, N. Ahmed and A. Adem, BMC Complement Altern. Med. 22, 79 (2022); https://doi.org/10.1186/s12906-022-03550-z
  7. M. De, A.K. De, P. Sen and A.B. Banerjee, Phytother. Res., 16, 94 (2002); https://doi.org/10.1002/ptr.989
  8. M.L. Willcox and G. Bodeker, BMJ, 329, 1156 (2004); https://doi.org/10.1136%2Fbmj.329.7475.1156
  9. E. O. Appiah, S. Appiah, E. Oti-Boadi, A. Oppong-Besse, D. B. Awuah, P. O. Asiedu and L. E. Oti-Boateng, PLoS ONE, 17, 1 (2022); https://doi.org/10.1371/journal.pone.0271669
  10. M.M. Taek, B. Prajogo and M. Agil, Open Access J. Complement. Altern. Med., 1, 76 (2019); https://doi.org/10.32474/OAJCAM.2019.01.000121
  11. F.D. Prieto-Martínez, E. López-López, K.E. Juárez-Mercado and J.L. Medina-Franco, Computational Drug Design Methods—Current and Future Perspectives, In: Silico Drug Design: Repurposing Techniques and Methodologies, Academic Press: Cambridge-Massachusetts, USA, Chap. 2, pp. 19-44 (2019).
  12. O. Osakwe and S. Rizvi, The Significance of Discovery Screening and Structure Optimization Studies, In: Social Aspects of Drug Discovery, Development and Commercialization, Elsevier, Chap. 5, pp. 109-128 (2016).
  13. J.A. Maier, C. Martinez, K. Kasavajhala, L. Wickstrom, K.E. Hauser and C. Simmerling, J. Chem. Theory Comput., 11, 3696 (2015); https://doi.org/10.1021/acs.jctc.5b00255
  14. A. Jakalian, D.B. Jack and C.I. Bayly, J. Comput. Chem., 23, 1623 (2002); https://doi.org/10.1002/jcc.10128
  15. P.T. Lang, DOCK 6.1 Users Manual (2007).
  16. A. Castro-Alvarez, A.M. Costa and J. Vilarrasa, Molecules, 22, 136 (2017); https://doi.org/10.3390/molecules22010136
  17. D.A. Case, T.E. Cheatham, T. Darden, H. Gohlke, R. Luo, K.M. Merz Jr., A. Onufriev, C. Simmerling, B. Wang and R.J. Woods, J. Comput. Chem., 26, 1668 (2005); https://doi.org/10.1002/jcc.20290
  18. D.A. Case, Amber 2022 Reference Manual (2022).
  19. K. Wichapong, A. Rohe, C. Platzer, I. Slynko, F. Erdmann, M. Schmidt and W. Sippl, J. Chem. Inf. Model., 54, 881 (2014); https://doi.org/10.1021/ci4007326
  20. H. Hu, Z. Lu and W. Yang, J. Chem. Theory Comput., 3, 390 (2007); https://doi.org/10.1021/ct600240y
  21. S. Endo and H. Wako, Biophys Physicobiol., 16, 205 (2019); https://doi.org/10.2142%2Fbiophysico.16.0_205
  22. Q. Luo, C. Zhang, L. Miao, D. Zhang, Y. Bai, C. Hou, J. Liu, F. Yan, Y. Mu and G. Luo, Amino Acids, 44, 1009 (2013); https://doi.org/10.1007/s00726-012-1435-3
  23. Y. Cong, M. Li, G. Feng, Y. Li, X. Wang and L. Duan, Scient. Rep., 7, 17708 (2017); https://doi.org/10.1038/s41598-017-17868-z
  24. E. Wang, H. Sun, J. Wang, Z. Wang, H. Liu, J.Z.H. Zhang and T. Hou, Chem. Rev., 119, 9478 (2019); https://doi.org/10.1021/acs.chemrev.9b00055
  25. L.K. Sy and G.D. Brown, J. Nat. Prod., 61, 987 (1998); https://doi.org/10.1021/np9800553
  26. S. Pérez and I. Tvaroška, Adv. Carbohydr. Chem. Biochem., 71, 9 (2014); https://doi.org/10.1016/B978-0-12-800128-8.00001-7
  27. I.L. Lu and H. Wang, J. Comput. Biol., 19, 1215 (2012); https://doi.org/10.1089/cmb.2012.0188
  28. H. Mirzaei, S. Zarbafian, E. Villar, S. Mottarella, D. Beglov, S. Vajda, I.C. Paschalidis, P. Vakili and D. Kozakov, J. Chem. Theory Comput., 11, 1063 (2015); https://doi.org/10.1021%2Fct500155t
  29. Y.P. Pang, Heliyon, 2, e00161 (2016); https://doi.org/10.1016/j.heliyon.2016.e00161
  30. L. Martínez, PLoS One, 10, e0119264 (2015); https://doi.org/10.1371/journal.pone.0119264
  31. S. Robinson, A. Afzal and D.P. Leader, Bioinformatics: Concepts, Methods and Data, In: Handbook of Pharmacogenomics and Stratified Medicine, Academic Press, Cambridge-Massachusetts, USA, Chap. 3, pp. 259-287 (2014).
  32. M.J.S. Phipps, T. Fox, C.S. Tautermann and C.K. Skylaris, Chem. Soc. Rev., 44, 3177 (2015); https://doi.org/10.1039/c4cs00375f
  33. E. Nittinger, T. Inhester, S. Bietz, A. Meyder, K.T. Schomburg, G. Lange, R. Klein and M. Rarey, J. Med. Chem., 60, 4245 (2017); https://doi.org/10.1021/acs.jmedchem.7b00101
  34. M. Simonèiè and T. Urbiè, Chem. Phys., 507, 34 (2018); https://doi.org/10.1016/j.chemphys.2018.03.036
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