Issue

Vol. 38 No. 6 (2026): Vol. 38 Issue No 6, 2026

Copyright (c) 2026 Ekomobong Okpo

Creative Commons License

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

Assessment of Bioactive Compounds from Aerial Part of Andrographis paniculata against Bacteria Involved in Urinary Tract Infection and Glucosamine-6-phosphate Synthase (2VF5) of E. coli: in vitro and in silico Study

https://doi.org/10.14233/ajchem.2026.35525
Ekomobong Archimedes Okpo
Department of Microbiology, Faculty of Biological Sciences, University of Calabar, Calabar, Cross River State, Nigeria
https://orcid.org/0000-0002-1693-1657
Wafa Ali Eltayb
Biotechnology Department, Faculty of Science and Technology, Shendi University, Shendi 11111, Nher Anile, Sudan
https://orcid.org/0000-0002-3981-201X
Godwin John Egbe
Department of Microbiology, Faculty of Biological Sciences, University of Calabar, Calabar, Cross River State, Nigeria
https://orcid.org/0000-0002-8723-9481
Akeem Ayodeji Agboke
Department of Pharmaceutical Microbiology and Biotechnology, University of Uyo, Akwa Ibom State, Nigeria
https://orcid.org/0000-0002-3308-041X
Chinweizu Ejikeme Udobi
Department of Pharmaceutical Microbiology and Biotechnology, University of Uyo, Akwa Ibom State, Nigeria
https://orcid.org/0000-0002-4076-8810
Iniobong Ebenge Andy
Department of Microbiology, Faculty of Biological Sciences, University of Calabar, Calabar, Cross River State, Nigeria
https://orcid.org/0000-0002-2490-9388
Maaweya E. Awadalla
Research Center, King Fahad Medical City, Riyadh, Saudi Arabia
https://orcid.org/0000-0002-1270-2216
Reham M. Alahmadi
Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 22452, Riyadh 11495, Saudi Arabia
https://orcid.org/0009-0003-8446-7168
Ehssan Moglad
Department of Pharmaceutics, College of Pharmacy, Prince Sattam bin Abdulaziz University, P.O. Box 173 Alkharj 11942, Saudi Arabia
https://orcid.org/0000-0002-1076-9740
Mohnad Abdalla
Pediatric Research Institute, Children’s Hospital Affiliated to Shandong University, Jinan, Shandong 250022, P.R. China
https://orcid.org/0000-0002-1682-5547
Uwem Okon Edet
Department of Microbiology, School of Pure and Applied Sciences, Federal University of Technology, Ikot Abasi, Akwa Ibom State, Nigeria
https://orcid.org/0000-0003-0744-8564

Corresponding Author(s) : Ekomobong Archimedes Okpo

ekomarchims20@gmail.com

Asian Journal of Chemistry, Vol. 38 No. 6 (2026): Vol. 38 Issue No 6, 2026

Abstract

Urinary tract infections (UTIs) are the most common bacterial infections and are frequently caused by pathogens such as Escherichia coli, Klebsiella pneumoniae and Proteus mirabilis. Increasing antibiotic resistance has intensified the search for alternative antibacterial agents. In this study, extracts and bioactive compounds from Andrographis paniculata were evaluated against GlcN-6-P synthase, a key enzyme involved in bacterial peptidoglycan biosynthesis. Antibacterial activity was assessed using the agar well diffusion method, while molecular docking, molecular dynamics simulation and ADMET analyses were performed to evaluate binding affinity, stability and drug-likeness. The ethyl acetate fraction exhibited the highest antibacterial activity against multidrug-resistant uropathogens (MIC = 6.25 mg/mL; MBC = 12.5 mg/mL). Among the isolated compounds, PubChem IDs 15172, 1110 and 102916 showed the strongest binding affinities of -5.4, -5.2 and -5.1 kcal/mol, respectively. All ligands satisfied Lipinski’s rule of five and demonstrated favourable pharmacokinetic properties without hepatotoxicity. Molecular dynamics simulations identified compound 15172 as the most stable ligand with minimal conformational fluctuations. These findings suggest that the bioactive compounds from A. paniculata possess promising antibacterial and drug-like potential for the development of alternative therapies against UTI-associated pathogens.

Keywords

Andrographis paniculata Bioactive compounds Urinary tract infection Molecular docking Pharmacokinetics
(1)
Okpo, E. A.; Eltayb, W. A.; Egbe, G. J.; Agboke, A. A.; Udobi, C. E.; Andy, I. E.; Awadalla, M. E.; Alahmadi, R. M.; Moglad, E.; Abdalla, M. Assessment of Bioactive Compounds from Aerial Part of Andrographis Paniculata Against Bacteria Involved in Urinary Tract Infection and Glucosamine-6-Phosphate Synthase (2VF5) of E. Coli: In Vitro and in Silico Study. ajc 2026, 38, 1493-1504.
Download Citation
Endnote/Zotero/Mendeley (RIS)
BibTeX
References
  1. A.L. Flores-Mireles, J.N. Walker, M. Caparon and S.J. Hultgren, Nat. Rev. Microbiol., 13, 269 (2015); https://doi.org/10.1038/nrmicro3432
  2. B. Foxman, Nat. Rev. Urol., 7, 653 (2010); https://doi.org/10.1038/nrurol.2010.190
  3. K. Gupta, T.M. Hooton, K.G. Naber, B. Wullt, R. Colgan, L.G. Miller and D.E. Soper, Clin. Infect. Dis., 52, e103 (2011); https://doi.org/10.1093/cid/ciq257
  4. R.G. Jepson, G. Williams and J.C. Craig, Cochrane Database Syst. Rev., 10, CD001321 (2012); https://doi.org/10.1002/14651858.CD001321.pub5
  5. K.A. Kline and D.M.E. Bowdish, Curr. Opin. Microbiol., 29, 63 (2016); https://doi.org/10.1016/j.mib.2015.11.003
  6. R. Raz and W.E. Stamm, N. Engl. J. Med., 329, 753 (1993); https://doi.org/10.1056/NEJM199309093291102
  7. W.E. Stamm and S.R. Norrby, J. Infect. Dis., 183(S1), S1 (2001); https://doi.org/10.1086/318850
  8. P.A. Tambyah and D.G. Maki, Arch. Intern. Med., 160, 678 (2000); https://doi.org/10.1001/archinte.160.5.678
  9. C.L. Ventola, P&T, 40, 277 (2015); https://doi.org/10.1097/NMC.0000000000000166
  10. B. Kot, Pol. J. Microbiol., 68, 403 (2019); https://doi.org/10.33073/pjm-2019-048
  11. D.D. Caceres, J.L. Hancke, R.A. Burgos, F. Sandberg and G.K. Wikman, Phytomedicine, 4, 101 (1997); https://doi.org/10.1016/S0944-7113(97)80051-7
  12. S. Boro, M. Chirania, D. Boro, B. Bharadwaj, M. Baruah and M. Bhattacharjee, Univ. Med., 45, 113 (2026); https://doi.org/10.18051/UnivMed.2026.v45.113-124
  13. T. Jayakumar, C.Y. Hsieh, J.J. Lee and J.R. Sheu, Evid. Based Complement. Alternat. Med., 2013, 846740 (2013); https://doi.org/10.1155/2013/846740
  14. U.O. Edet, E.N. Mbim, E. Ezeani, O.U. Henshaw, O.R. Ibor, I.U. Bassey and A.F. Nneoyi-Egbe, BMC Complement. Med. Ther., 23, 39 (2023); https://doi.org/10.1186/s12906-023-03841-z
  15. S. R. Panda, A. Meher, G. Prusty, S. Behera and B.R. Prasad, Discov. Plants, 2, 21 (2025); https://doi.org/10.1007/s44372-025-00097-4
  16. S. Fathima, P.C. Jambiga, R. Thumma, S. Ahmadi, B.S. Mohammed, S. Askani, P. Sutramay, S.B. Dharavath and S. Taduri, J. Phytopharmacol., 12, 305 (2023); https://doi.org/10.31254/phyto.2023.12505
  17. P.K. Singha, S. Roy and S. Dey, Fitoterapia, 74, 692 (2003); https://doi.org/10.1016/S0367-326X(03)00159-X
  18. S. Hossain, Z. Urbi, H. Karuniawati, R.B. Mohiuddin, A. Moh Qrimida, A.M.M. Allzrag, L.C. Ming, E. Pagano and R. Capasso, Life, 11, 348 (2021); https://doi.org/10.3390/life11040348
  19. Y.C. Shen, C.F. Chen and W.F. Chiou, Br. J. Pharmacol., 135, 399 (2002); https://doi.org/10.1038/sj.bjp.0704493
  20. P.K. Singha, S. Roy and S. Dey, Fitoterapia, 74, 692 (2003); https://doi.org/10.1016/S0367-326X(03)00159-X
  21. U.O. Edet, U.M. Ekanemesang, C.A. Etok, G.M. Ikon and M.K. Noble, Asian J. Med. Health., 1, 1 (2016); https://doi.org/10.9734/AJMAH/2016/29460
  22. K. Sheeja and G. Kuttan, Integr. Cancer Ther., 6, 389 (2007); https://doi.org/10.1177/1534735406298975
  23. G. Sliwoski, S. Kothiwale, J. Meiler and E.W. Lowe, Pharmacol. Rev., 66, 334 (2014); https://doi.org/10.1124/pr.112.007336
  24. J. Stefaniak, M.G. Nowak, M. Wojciechowski, S. Milewski and A.S. Skwarecki, J. Enzyme Inhib. Med. Chem., 37, 1928 (2022); https://doi.org/10.1080/14756366.2022.2096018
  25. K. Banerjee, U. Gupta, S. Gupta, G. Wadhwa, R. Gabrani, S.K. Sharma and C.K. Jain, Bioinformation, 7, 285 (2011); https://doi.org/10.6026/007/97320630007285
  26. A. Sofowora, Medicinal Plants and Traditional Medicine in Africa, Spectrum Books Ltd., Ibadan, Nigeria, pp. 191-289 (1993).
  27. F.O. Nwaokorie, U.O. Edet, A.P. Joseph, K. Phylis and O. Folasade, Sci. Afr., 19, e01445 (2023); https://doi.org/10.1016/j.sciaf.2022.e01445
  28. S. Mouilleron, M.-A. Badet-Denisot and B. Golinelli-Pimpaneau, J. Mol. Biol., 377, 1174 (2008); https://doi.org/10.1016/j.jmb.2008.01.077
  29. B. Kubra, S.L. Badshah, S. Faisal, M. Sharaf, A.H. Emwas, M. Jaremko and M. Abdalla, J. Biomol. Struct. Dyn., 41, 9103 (2023); https://doi.org/10.1080/07391102.2022.2140201
  30. F. Nwaokorie, M. Abdalla, U.O. Edet, A.M. Abdalla, E.A. Okpo, A. Shami and S.C. Alaribe, J. Mol. Struct., 1316, 138733 (2024); https://doi.org/10.1016/j.molstruc.2024.138733
  31. W. Huang, S. Lu, Z. Huang, X. Liu, L. Mou, Y. Luo, Y. Zhao, Y. Liu, Z. Chen, T. Hou and J. Zhang, Bioinformatics, 29, 2357 (2013); https://doi.org/10.1093/bioinformatics/btt399
  32. W.L. DeLano, Drug Discov. Today, 10, 213 (2005); https://doi.org/10.1016/S1359-6446(04)03363-X
  33. L. Guan, H. Zhang, Y. Zhong and Y. Liu, MedChemComm, 10, 148 (2018); https://doi.org/10.1039/C8MD00472B
  34. M. Miar, F. Mirjalili, H. Esfandiari, Z. Zare and M. Pourayoubi, J. Chem. Res., 45, 147 (2021); https://doi.org/10.1177/1747519820932091
  35. Z.D.C.D. Merces, N.M. Salvadori, S.M. Evangelista, T.B. Cochlar, V.J. Strasburg, V.L. Da Silva and V.R.D. Oliveira, Foods, 13, 3217 (2024); https://doi.org/10.3390/foods13203217
  36. G.M. Cragg and D.J. Newman, General Subjects, 1830, 3670 (2013); https://doi.org/10.1016/j.bbagen.2013.02.008
  37. R. Vaidyanathan, S.M. Sreedevi, K. Ravichandran, S.M. Vinod, Y.H. Krishnan, L.K. Babu, P.S. Parthiban, L. Basker, T. Perumal, V. Rajaraman, G. Arumugam, K. Rajendran and V. Mahalingam, JCIS Open, 12, 100096 (2023); https://doi.org/10.1016/j.jciso.2023.100096
  38. X. Lv, W. Li, M. Zhang, R. Wang and J. Chang, J. Mol. Recogn., 37, e3075 (2024); https://doi.org/10.1002/jmr.3075
  39. E.L. Kechi, B.E. Inah, O.C. Godfrey, U.O. Edet, O.J. Ikenyirimba, E.E. Antai, and H. Louis, J. Mol. Struct., 1292, 136048 (2023); https://doi.org/10.1016/j.molstruc.2023.136048
  40. C. Savojardo, M. Manfredi, P.L. Martelli and R. Casadio, Front. Mol. Biosci., 7, 626363 (2021); https://doi.org/10.3389/fmolb.2020.626363
  41. B.G. Katzung, T.W. Vanderah and A.J. Trevor, Basic and Clinical Pharmacology, McGraw Hill, edn 15 (2021).
  42. G.P. Kamatou, I. Vermaak and A.M. Viljoen, Molecules, 17, 6953 (2012); https://doi.org/10.3390/molecules17066953
  43. M. Abdalla, W.A. Eltayb, A.A. El-Arabey, K. Singh and X. Jiang, Comput. Biol. Med., 141, 105025 (2022); https://doi.org/10.1016/j.compbiomed.2021.105025
  44. S. Rampogu, G. Lee, J.S. Park, K.W. Lee and M.O. Kim, Int. J. Mol. Sci., 23, 1771 (2022); https://doi.org/10.3390/ijms23031771
  45. M. Arnittali, A.N. Rissanou and V. Harmandaris, Procedia Comput. Sci., 156, 69 (2019); https://doi.org/10.1016/j.procs.2019.08.181
  46. W.M. Pardridge, NeuroRx, 2, 3 (2005); https://doi.org/10.1602/neurorx.2.1.3
  47. D.E. Pires, T.L. Blundell and D.B. Ascher, J. Med. Chem., 58, 4066 (2015); https://doi.org/10.1021/acs.jmedchem.5b00104
  48. S. Sangthong, P. Chaiwut, P. Pintathong, B. Suwannawong, M. Srisayam, T. Theansungnoen, K. Chandarajoti, H. Arabnozari, S.D. Sarker and L. Nahar, Sci. Rep., 15, 37263 (2025); https://doi.org/10.1038/s41598-025-21278-x
  49. C.L. Linster and E. Van Schaftingen, Annu. Rev. Biochem., 89, 653 (2020).
  50. U.M. Zanger and M. Schwab, Pharmacol. Ther., 138, 103 (2013); https://doi.org/10.1016/j.pharmthera.2012.12.007
  51. M.A. Contreras, J. Luna, G. Mulero and J. Andreu, Eur. J. Clin. Microbiol. Infect. Dis., 20, 434 (2001); https://doi.org/10.1007/s10096-001-8144-2
  52. I.E. Andy, E.A. Okpo and I.E. Ekon, Afr. J. Biomed. Res., 25, 403 (2022).
Read More
Author biographies is not available.
Crossref
Scopus
Google Scholar
Europe PMC
Download
PDF
Statistic
Read Counter : 28 Download : 13
PlumX