In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target

Year : 2024 | Volume : 13 | Issue : 02 | Page : 25 38
    By

    Charith R.,

  1. Student, Department of Bioinformatics, University of Agricultural Sciences, Gandhi Krishi Vignana Kendra, Bengaluru, Karnataka, India

Abstract

Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski’s rule of five, evaluation of physicochemical properties, pharmacological analysis using SwissADME, and toxicity analysis using pkCSM. Results: The results highlighted caryophyllenol II as the most promising inhibitor, with a binding affinity of -6.7 kcal/mol, suggesting a strong interaction with the target protein. Geranic acid also exhibited notable binding affinity, but to a lesser extent. Conclusion: Caryophyllenol II emerged as a lead compound for further development as an antiviral agent against monkeypox due to its better binding affinity to MPXV poxin. These findings show the potential of natural phytocompounds as therapeutic agents against viral infections and contribute to the ongoing efforts in antiviral drug discovery.

Keywords: MPXV poxin, Ramachandran plot, molecular docking, phytocompound, ADMET analysis, ligand interaction

[This article belongs to Research & Reviews : Journal of Computational Biology ]

How to cite this article:
Charith R.. In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target. Research & Reviews : Journal of Computational Biology. 2024; 13(02):25-38.
How to cite this URL:
Charith R.. In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target. Research & Reviews : Journal of Computational Biology. 2024; 13(02):25-38. Available from: https://journals.stmjournals.com/rrjocb/article=2024/view=180794


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References

  1. Sallam M, Eid H, Awamleh N, Al-Tammemi AA, Barakat M, Athamneh RY, et al. Conspiratorial attitude of the general public in Jordan towards emerging virus infections: a cross-sectional study amid the 2022 Monkeypox outbreak. Trop Med Infect Dis. 2022;7(12):411. doi:10.3390/
  2. Magnus PV, Andersen EK, Petersen KB, Birch-Andersen A. A pox-like disease in cynomolgus monkeys. Acta Pathol Microbiol Scand. 1959;46:156–1
  3. Nguyen PY, Ajisegiri WS, Costantino Vs, Chughtai AA, MacIntyre CR. Reemergence of human monkeypox and declining population immunity in the context of urbanization, Nigeria, 2017–2020. Emerg Infect Dis. 2021;27(4):1007– doi:10.3201/eid2704.203569.
  4. Karagoz A, Tombuloglu H, Alsaeed M, Tombuloglu G, AlRubaish AA, Mahmoud A, Smajlović S, Ćordić S, Rabaan AA, Alsuhaimi E. Monkeypox (mpox) virus: Classification, origin, transmission, genome organization, antiviral drugs, and molecular diagnosis. J Infect Public Health. 2023;16(4):531– doi:10.1016/j.jiph.2023.02.003.
  5. int. (2022). WHO recommends new name for monkeypox disease [Online]. World Health Organization. Available from: https://www.who.int/news/item/28-11-2022-who-recommends-new-name-for-monkeypox-disease.
  6. Moss B. Poxvirus cell entry: how many proteins does it take?. Viruses. 2012;4(5):688– doi:10.3390/v4050688.
  7. McInnes CJ, Damon IK, Smith GL, McFadden G, Isaacs SN, Roper RL, Evans DH, Damaso CR, Carulei O, Wise LM, Lefkowitz EJ. ICTV Virus taxonomy profile: poxviridae 2023. J Gen Virol. 2023;104(5):001849. doi:10.1099/jgv.0.001849.
  8. Stanford MM, McFadden G, Karupiah G, Chaudhri G: Immunopathogenesis of poxvirus infections: forecasting the impending storm. Immunol Cell Biol. 2007;85(2):93– doi:10.1038/sj.icb.
    7100033.
  9. Okyay RA, Bayrak E, Kaya E, Şahin AR, Koçyiğit BF, Taşdoğan AM, et al. Another epidemic in the shadow of Covid 19 pandemic: a review of monkeypox. EJMO. 2022;6(2):95–9 doi:10.14744/ejmo.2022.2022.
  10. Petersen E, Kantele A, Koopmans M, Asogun D, Yinka-Ogunleye A, Ihekweazu C, Zumla A. Human monkeypox: epidemiologic and clinical characteristics, diagnosis, and prevention. Infect Dis Clin North Am. 2019;33(4):1027–10 doi:10.1016/j.idc.2019.03.001.
  11. Kang Y, Yu Y, Xu S. Human monkeypox infection threat: A comprehensive overview. PLOS Negl Trop Dis. 2023;17(4):E doi:10.1371/journal.pntd.0011246.
  12. Huang Y, Mu L, Wang W. Monkeypox: epidemiology, pathogenesis, treatment and prevention. Signal Transduct Target Ther. 2022;7(1):373. doi:10.1038/s41392-022-01215-4.
  13. Rizk JG, Lippi G, Henry BM, Forthal DN, Rizk Y. Prevention and treatment of monkeypox. Drugs. 2022 Jun;82(9):957-63.
  14. Turner M, Mandia J, Keltner C, Haynes R, Faestel P, Mease L. Monkeypox in patient immunized with ACAM2000 smallpox vaccine during 2022 outbreak. Emerg Infect Dis. 2022;28(11):2336–2338. doi:10.3201/eid2811.221215.
  15. Astani A, Heidary Navid M, Schnitzler P. Attachment and penetration of acyclovir‐resistant herpes simplex virus are inhibited by Melissa officinalis extract. Phytother Res. 2014;28(10):1547–15 doi:10.1002/ptr.5166.
  16. Lee JY, Abundo ME, Lee CW. Herbal medicines with antiviral activity against the influenza virus, a systematic review. Am J Chin Med. 2018;46(08):1663– doi:10.1142/S0192415X18500854.
  17. Miraj S, Rafieian-Kopaei, Kiani Melissa officinalis L: A Review study with an antioxidant prospective. J Evid Based Complement Altern Med. 2017;22(3):385–394. doi:10.1177/21
    565872166634.
  18. Vanti G, Ntallis SG, Panagiotidis CA, Dourdouni V, Patsoura C, Bergonzi MC, Lazari D, Bilia AR. Glycerosome of Melissa officinalis L. essential oil for effective anti-HSV Type 1. Mol. 2020;25(14):3111. doi:10.3390/molecules25143111.
  19. Williams A, Scally G, Langland J. A topical botanical therapy for the treatment of canine papilloma virus associated oral warts: a case series. Adv Integr Med. 2021;8(2):151–15 doi:10.1016/j.
    aimed.2020.12.003.
  20. Astani A, Reichling J, Schnitzler P. Melissa officinalis extract inhibits attachment of herpes simplex virus in vitro. Chemotherapy. 2012;58(1):70–7 doi:10.1159/000335590.
  21. Behzadi A, Imani S, Deravi N, Mohammad Taheri Z, Mohammadian F, Moraveji Z, Shavysi S, Mostafaloo M, Soleimani Hadidi F, Nanbakhsh S, Olangian-Tehrani S, Marabi MH, Behshood P, Poudineh M, Kheirandish A, Keylani K, Behfarnia P. Antiviral potential of Melissa officinalis L.: A literature r Nutr Metab Insights. 2023;16:11786388221146683. doi:10.1177/117863
    88221146683.
  22. Petrisor G, Motelica L, Craciun LN, Oprea OC, Ficai D, Ficai A. Melissa officinalis: Composition, pharmacological effects and derived release systems—A review. Int J Mol Sci. 2022;23(7):3591.org/10.3390/ijms23073591.
  23. Ahire SM, Jadhav SP, Shewale VV, Pawar PS, Kokande AM, Sonawane DP, Patil DM. A review on computer-aided drug design and d J ReAttach Ther Dev Divers. 2023;6(10s(2)):1573–1582. doi:10.53555/jrtdd.v6i10s(2).2169.
  24. Duchoslav V, Boura E. Structure of monkeypox virus poxin: implications for drug design. Arch Virol. 2023;168(7):192. doi:10.1007/s00705-023-05824-4.
  25. Sastry GM, Adzhigirey M, Day T, Annabhimoju R, Sherman W. Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments. J Comput Aided Mol Des. 2013;27(3):221–234. doi:1007/s10822-013-9644-8.
  26. Fioramonte M, dos Santos AM, McIIwain S, Noble WS, Franchini KG, Gozzo FC. Analysis of secondary structure in proteins by chemical cross‐linking coupled to MS. Prot. 2012;12(17):2746–27 doi:10.1002/pmic.201200040.
  27. Hollingsworth SA, Karplus PA. A fresh look at the Ramachandran plot and the occurrence of standard structures in proteins. Biomol Concepts. 2010;1(3-4):271– doi:10.1515/BMC.2010.
    022.
  28. Chen X, Li H, Tian L, Li Q, Luo J, Zhang Y. Analysis of the physicochemical properties of acaricides based on Lipinski’s rule of five. J Comput Biol. 2020;27(9):1397–1 doi:10.1089/cmb.2019.03.
  29. Kondapuram SK, Sarvagalla S, Coumar MS. Docking-Based Virtual Screening Using PyRx Tool: Autophagy Target Vps34 as a Case S In: Coumar MS, editor. Molecular Docking for Computer-Aided Drug Design. United States: Academic Press; 2021. 463–477. doi:10.1016/C2019-0-04960-6.
  30. Sapjaroen P, Tangyuenyongwatana P. Study of steric factor on blind docking of phenylbutanoid dimers with PyRx 0.8 virtual screening tool. 35th International Annual Meeting in Pharmaceutical Sciences & CU-MPU International Collaborative Research Conference. Pathumthani, Thailand. 2019. 155–158. College of Oriental Medicine, Rangsit University.
  31. Maurya VK, Kumar S, Singh M, Saxena V. Molecular docking and dynamic studies of novel phytoconstituents in an investigation of the potential inhibition of protein kinase C-beta II in diabetic neuropathy. J Mol Chem. 2023;3(2):589.
  32. Lee J, Beers JL, Geffert RM, Jackson KD. A review of CYP-mediated drug interactions: mechanisms and In vitro drug-drug interaction a Biomol. 2024;14(1):99. doi:10.3390/
    biom14010099.
  33. Bhatt S, Dhiman S, Kumar V, Gour A, Manhas D, Sharma K, Ojha PK, Nandi U. Assessment of the CYP1A2 inhibition-mediated drug interaction potential for pinocembrin using in silico, in vitro, and in vivo approaches. ACS O 2022;7(23):20321–20331. doi:10.1021/acsomega.2c02315.
  34. Kanacher T, Lindauer A, Mezzalana E, Michon I, Veau C, Mantilla JDG, Nock V, Fleury A physiologically-based pharmacokinetic (PBPK) model network for the prediction of CYP1A2 and CYP2C19 drug–drug–gene interactions with fluvoxamine, omeprazole, s-mephenytoin, moclobemide, tizanidine, mexiletine, ethinylestradiol, and caffeine. Pharmaceutics. 2020;12(12):
    1191. doi:10.3390/pharmaceutics12121191.
Regular Issue Subscription Original Research
Volume 13
Issue 02
Received 20/05/2024
Accepted 01/10/2024
Published 04/11/2024
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