Uncovering the Comparative Efficacy of Antiviral Drugs and Caricapapaya Phytocompound as VP2H inhibitors in Ebola virus: An Insilico Molecular Docking Analysis

Year : 2023 | Volume :01 | Issue : 02 | Page : 62-78
By

    Sakina Fatima

  1. Student, Department of Zoology, Christ-deemed to be university, Karnataka, India

Abstract

The Ebola virus is a fatal disease that transmits from wild animals to humans. Infected individuals’ body fluids such as spit, blood, perspiration, faeces, blood, saliva, breast milk, sperm, or fomites can transmit Ebola. Adhesion to cell membranes and penetration into the host organism are essential aspects in viral growth. The presence of VP24, as well as nucleoproteins and structural proteins, is necessary for nucleocapsid formation and integration. The inhibition of VP24 activity reduces viral spread. As a consequence, in the current investigation, 25 phytocompounds from Carica papaya and 5 anti-viral FDA authorised oral medicines were assessed for their potential as anti-Ebola virus therapy alternatives. The goal of our research was to use Carica papaya phytocompounds (CPP) to target the VP24 protein of the Ebola virus. VP24 is important in the pathogenesis of the Ebola virus because it suppresses the host immune response, allowing the virus to elude detection and multiply rapidly. Phytocompounds were revealed to have much better binding affinity against the VP24 protein in the current study than the five other FDA-approved antiviral medicines.

Keywords: Molecular docking, Ebola virus disease, ADMET analysis, Phytocompounds, FDA approved drugs, VP24 protein, Carica papaya, Nitazoxanide, Oseltamivir, Sofosbuvir, Acyclovir, Tenofovir.

[This article belongs to International Journal of Bioinformatics and Computational Biology(ijbcb)]

How to cite this article: Sakina Fatima.Uncovering the Comparative Efficacy of Antiviral Drugs and Caricapapaya Phytocompound as VP2H inhibitors in Ebola virus: An Insilico Molecular Docking Analysis.International Journal of Bioinformatics and Computational Biology.2023; 01(02):62-78.
How to cite this URL: Sakina Fatima , Uncovering the Comparative Efficacy of Antiviral Drugs and Caricapapaya Phytocompound as VP2H inhibitors in Ebola virus: An Insilico Molecular Docking Analysis ijbcb 2023 {cited 2023 Aug 04};01:62-78. Available from: https://journals.stmjournals.com/ijbcb/article=2023/view=114959


Browse Figures

References

  1. Baseler, L., Chertow, D. S., Johnson, K. M., Feldmann, H., & Morens, D. M. (2017). The Pathogenesis of Ebola Virus Disease. Annual review of pathology, 12, 387–418. https://doi.org/10.1146/annurev-pathol-052016-100506
  2. Zawilińska, B., & Kosz-Vnenchak, M. (2014). General introduction into the Ebola virus biology and disease. Folia medica Cracoviensia, 54(3), 57–65.
  3. Goeijenbier, M., van Kampen, J. J., Reusken, C. B., Koopmans, M. P., & van Gorp, E. C. (2014). Ebola virus disease: a review on epidemiology, symptoms, treatment and pathogenesis. The Netherlands journal of medicine, 72(9), 442–448.
  4. Sakurai Y. (2015). Uirusu, 65(1), 71–82. https://doi.org/10.2222/jsv.65.71
  5. Tomori, O., & Kolawole, M. O. (2021). Ebola virus disease: current vaccine solutions. Current opinion in immunology, 71, 27–33. https://doi.org/10.1016/j.coi.2021.03.008
  6. Nugroho, A., Heryani, H., Choi, J. S., & Park, H. J. (2017). Identification and quantification of flavonoids in Carica papaya leaf and peroxynitrite-scavenging activity. Asian Pacific Journal of Tropical Biomedicine, 7(3), 208-213.
  7. Singh, S. P., Kumar, S., Mathan, S. V., Tomar, M. S., Singh, R. K., Verma, P. K., Kumar, A., Kumar, S., Singh, R. P., & Acharya, A. (2020). Therapeutic application of Carica papaya leaf extract in the management of human diseases. Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences, 28(2), 735–744. https://doi.org/10.1007/s40199-020-00348-7
  8. Hussain, S. Z., Razvi, N., Ali, S. I., & Hasan, S. (2018). Development of quality standard and phytochemical analysis of Carica papaya Linn leaves. Pakistan journal of pharmaceutical sciences, 31(5(Supplementary)), 2169–2177.
  9. Khadam, S., Afzal, U., Gul, H., Hira, S., Satti, M., Yaqub, A., Ajab, H., & Gulfraz, M. (2019). Phytochemical screening and bioactivity assessment of leaves and fruits extract of Carica papaya. Pakistan journal of pharmaceutical sciences, 32(5), 1941–1948.
  10. Santana, L. F., Inada, A. C., Espirito Santo, B., Filiú, W., Pott, A., Alves, F. M., Guimarães, R., Freitas, K. C., & Hiane, P. A. (2019). Nutraceutical Potential of Carica papaya in Metabolic Syndrome. Nutrients, 11(7), 1608. https://doi.org/10.3390/nu11071608
  11. Doughari, J. H., Elmahmood, A. M., & Manzara, S. (2007). Studies on the antibacterial activity of root extracts of Carica papaya L. African Journal of Microbiology Research, 1(3), 037-041.
  12. Asghar, N., Naqvi, S. A. R., Hussain, Z., Rasool, N., Khan, Z. A., Shahzad, S. A., … & Jaafar, H. Z. (2016). Compositional difference in antioxidant and antibacterial activity of all parts of the Carica papaya using different solvents. Chemistry Central Journal, 10(1), 1-11.
  13. Nirosha, N., & Mangalanayaki, R. (2013). Antibacterial activity of leaves and stem extract of Carica papaya L. IJAPBC, 2(3), 473.
  14. Singh, O., & Ali, M. (2011). Phytochemical and antifungal profiles of the seeds of Carica papaya L. Indian Journal of Pharmaceutical Sciences, 73(4), 447.
  15. Chávez-Quintal, P., González-Flores, T., Rodríguez-Buenfil, I., & Gallegos-Tintoré, S. (2011). Antifungal activity in ethanolic extracts of Carica papaya L. cv. Maradol leaves and seeds. Indian journal of microbiology, 51(1), 54-60.
  16. Bi, S., & Goyal, P. K. (2012). Anthelmintic effect of Natural Plant (Carica papaya) extract against the gastrointestinal nematode, Ancylostoma caninum in Mice. ISCA J. Biological Sci, 1(1), 2-6.
  17. Adu, O. A., Akingboye, K. A., & Akinfemi, A. (2009). Potency of pawpaw (Carica papaya) latex as an anthelmintic in poultry production. Res. Int, 2(3), 139-142.
  18. Ameen, S. A., Adedeji, O. S., Ojedapo, L. O., Salihu, T., & Fakorede, O. L. (2012). Anthelmintic efficacy of pawpaw (Carica papaya) seeds in commercial layers. African journal of Biotechnology, 11(1), 126-130.
  19. Nayak, B. S., Pereira, L. P., & Maharaj, D. (2007). Wound healing activity of Carica papaya L. in experimentally induced diabetic rats.
  20. Nayak, B. S., Ramdeen, R., Adogwa, A., Ramsubhag, A., & Marshall, J. R. (2012). Wound‐healing potential of an ethanol extract of Carica papaya (Caricaceae) seeds. International Wound Journal, 9(6), 650-655.
  21. Pandey, S., Cabot, P. J., Shaw, P. N., & Hewavitharana, A. K. (2016). Anti-inflammatory and immunomodulatory properties of Carica papaya. Journal of immunotoxicology, 13(4), 590-602.
  22. Owoyele, B. V., Adebukola, O. M., Funmilayo, A. A., & Soladoye, A. O. (2008). Anti-inflammatory activities of ethanolic extract of Carica papaya leaves. Inflammopharmacology, 16(4), 168-173.
  23. Rahmani, A. H., & Aldebasi, Y. H. (2016). Potential role of carica papaya and their active constituents in the prevention and treatment of diseases. Int J Pharm Pharm Sci, 8(1), 11-15.
  24. Kovendan, K., Murugan, K., Panneerselvam, C., Aarthi, N., Kumar, P. M., Subramaniam, J., … & Vincent, S. (2012). Antimalarial activity of Carica papaya (Family: Caricaceae) leaf extract against Plasmodium falciparum. Asian Pacific Journal of Tropical Disease, 2, S306-S311.
  25. Ahmad, N., Fazal, H., Ayaz, M., Abbasi, B. H., Mohammad, I., & Fazal, L. (2011). Dengue fever treatment with Carica papaya leaves extracts. Asian Pacific journal of tropical biomedicine, 1(4), 330-333.
  26. Sarker, M. M. R., Khan, F., & Mohamed, I. N. (2021). Dengue fever: therapeutic potential of Carica papaya L. Leaves. Frontiers in Pharmacology, 12.
  27. Fauziya, S., & Krishnamurthy, R. (2013). Papaya (Carica papaya): source material for anticancer. CIBTech J Pharm Sci, 2(1), 25-34.
  28. Heung, T. Y., Huong, J. Y. S., Chen, W. Y., Loh, Y. W., Khaw, K. Y., Goh, B. H., & Ong, Y. S. (2021). Anticancer Potential of Carica papaya through Modulation of Cancer Hallmarks. Food Reviews International, 1-19.
  29. Unaeze, B. C., Ilo, C. E., Egwuatu, C., Orabueze, I., & Obi, E. (2017). Anti-diarrhoeal effects of three Nigerian medicinal plant extracts on E. coli-induced diarrhea. International Journal of Biological and Chemical Sciences, 11(1), 414-419.
  30. Ali, A., Devarajan, S., Waly, M., Essa, M. M., & Rahman, M. S. (2011). Nutritional and medicinal value of papaya (Carica papaya L.). Natural products and bioactive compounds in disease prevention, 34-42.
  31. Krishna, K. L., Paridhavi, M., & Patel, J. A. (2008). Review on nutritional, medicinal and pharmacological properties of Papaya (Carica papaya Linn.).
  32. Pandit, A., Sachdeva, T., & Bafna, P. (2013). Ameliorative effect of leaves of Carica papaya in ethanol and antitubercular drug induced hepatotoxicity. Br J Pharm Res, 3, 648-61.
  33. Adeneye, A. A., Olagunju, J. A., Banjo, A. A. F., Abdul, S. F., Sanusi, O. A., Sanni, O. O., … & Shonoiki, O. E. (2009). The aqueous seed extract of Carica papaya Linn. Prevents carbon tetrachloride induced hepatotoxicity in rats. International Journal of Applied Research in Natural Products, 2(2), 19-32.
  34. Hewitt, H., Whittle, S., Lopez, S., Bailey, E., & Weaver, S. (2000). Topical use of papaya in chronic skin ulcer therapy in Jamaica. The west Indian medical journal, 49(1), 32-33.
  35. Lohiya, N. K., Pathak, N., Mishra, P. K., & Manivannan, B. (2000). Contraceptive evaluation and toxicological study of aqueous extract of the seeds of Carica papaya in male rabbits. Journal of ethnopharmacology, 70(1), 17-27.
  36. Lohiya, N. K., Manivannan, B., & Garg, S. (2006). Toxicological investigations on the methanol sub-fraction of the seeds of Carica papaya as a male contraceptive in albino rats. Reproductive toxicology, 22(3), 461-468.
  37. Pandey, S., Cabot, P. J., Shaw, P. N., & Hewavitharana, A. K. (2016). Anti-inflammatory and immunomodulatory properties of Carica papaya. Journal of immunotoxicology, 13(4), 590-602.
  38. Mojica‐Henshaw, M. P., Francisco, A. D., De Guzman, F., & Tigno, X. T. (2003). Possible immunomodulatory actions of Carica papaya seed extract. Clinical hemorheology and microcirculation, 29(3-4), 219-229.
  39. Chen, C. F., Chen, S. M., Chow, S. Y., & Han, P. W. (1981). Protective effects of Carica papaya Linn on the exogenous gastric ulcer in rats. The American journal of Chinese medicine, 9(03), 205-212.
  40. Maisarah, A. M., Nurul Amira, B., Asmah, R., & Fauziah, O. (2013). Antioxidant analysis of different parts of Carica papaya. International Food Research Journal, 20(3).
  41. Maisarah, A. M., Asmah, R., & Fauziah, O. (2014). Proximate analysis, antioxidant and anti proliferative activities of different parts of Carica papaya. Journal of Tissue Science & Engineering, 5(1), 1.
  42. Kothari, V., & Seshadri, S. (2010). Antioxidant activity of seed extracts of Annona squamosa and Carica papaya. Nutrition & Food Science.
  43. Mohanraj, K., Karthikeyan, B. S., Vivek-Ananth, R. P., Chand, R. P., Aparna, S. R., Mangalapandi, P., & Samal, A. (2018). IMPPAT: a curated database of Indian medicinal plants, phytochemistry and therapeutics. Scientific reports, 8(1), 1-17.
  44. Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., … & Bolton, E. E. (2019). PubChem 2019 update: improved access to chemical data. Nucleic acids research, 47(D1), D1102-D1109.
  45. Online SMILES Translator and Structure File Generator https://cactus.nci.nih.gov/translate/
  46. Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific reports, 7(1), 1-13.
  47. Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., … & Cao, D. (2021). ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Research, 49(W1), W5-W14.
  48. Kemmish, H., Fasnacht, M., & Yan, L. (2017). Fully automated antibody structure prediction using BIOVIA tools: Validation study. PloS one, 12(5), e0177923.
  49. Dallakyan, S., & Olson, A. J. (2015). Small-molecule library screening by docking with PyRx. In Chemical biology (pp. 243-250). Humana Press, New York, NY.

Regular Issue Subscription Original Research
Volume 01
Issue 02
Received May 12, 2023
Accepted July 25, 2023
Published August 4, 2023