COMPUTATIONAL RESEARCH USING PHYTOCHEMICALS FROM THE ACACIA CAVEN PLANT TO COMBAT THE VP40-FUNCTIONALIZED EBOLA VIRUS ILLNESS
Keywords:Ebola Virus, Acacia caven, VP40 protein, phytochemicals, drug-likeness
Objectives: The Ebola virus is an extraordinarily deadly illness that affects both humans and wild animals. Key elements in viral proliferation include viral adhesion to cell membranes and viral penetration into the host organism. The viral protein present in the Ebola virus is the matrix protein Viral Protein-40 (VP-40) which is required for the development and integration of the nucleocapsid. Limiting VP40 activity prevents the viral infection from spreading.
Methods: Ten phytochemicals from Acacia caven were examined for their physicochemical properties, drug-likeness, and their potential to impede VP40 to assess their potential as anti-Ebola virus therapeutics.
Results: Considering the pharmacological uses, ten bioactive chemicals were chosen for this investigation. Predicated on their docking score and binding interactions, Pimara-8(14), 15-diene, Heptacosane, and Geranylacetone were recognized as VP-40 inhibitors.
Conclusion: Developing medicines that can inhibit VP40 could be a potential anti-Ebola virus treatment solution as VP40 is a fundamental protein for the assemblage of virion. Using the ligands Geranylacetone, Heptacosane, and Pimara-8(14), 15-diene, anti-Ebola virus therapeutics can be developed that specifically target the VP40 suppression which aids in the management of Ebola Virus disease.
Jacob ST, Crozier I, Fischer WA 2nd., Hewlett A, Kraft CS, Vega MA, et al. Ebola virus disease. Nat Rev Dis Primers 2020;6:13.
Pourrut X, Kumulungui B, Wittmann T, Moussavou G, Délicat A, Yaba P, et al. The natural history of Ebola virus in Africa. Microb Infect 2005;7:1005-14.
Li YH, Chen SP. Evolutionary history of Ebola virus. Epidemiol Infect 2014;142:1138-45.
Weyer J, Grobbelaar A, Blumberg L. Ebola virus disease: History, epidemiology and outbreaks. Curr Infect Dis Rep 2015;17:480.
Hammou RA, Kasmi Y, Khataby K, Laasri FE, Boughribil S, Ennaji MM. Roles of VP35, VP40 and VP24 Proteins of Ebola Virus in Pathogenic and Replication Mechanisms. Ebola. London: IntechOpen; 2016.
Pleet ML, DeMarino C, Lepene B, Aman MJ, Kashanchi F. The role of exosomal VP40 in Ebola virus disease. DNA Cell Biol 2017;36:243-8.
Benzie IF, Wachtel-Galor S, editors. Herbal Medicine: Biomolecular and Clinical Aspects. 2nd ed. Boca Raton: CRC Press/Taylor and Francis; 2011.
Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, et al. PubChem in 2021: New data content and improved web interfaces. Nucleic Acids Res 2021;49:D1388-95.
Mohanraj K, Karthikeyan BS, Vivek-Ananth RP, Chand RP, Aparna SR, Mangalapandi P, et al. IMPPAT: A curated database of Indian medicinal plants, phytochemistry and therapeutics. Sci Rep 2018;8:4329.
McWilliam H, Li W, Uludag M, Squizzato S, Park YM, Buso N, et al. Analysis tool web services from the EMBL-EBI. Nucleic Acids Res 2013;41:W597-600.
Xiong G, Wu Z, Yi J, Fu L, Yang Z, Hsieh C, et al. ADMETlab 2.0: An integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res 2021;49:W5-14.
Banerjee P, Eckert AO, Schrey AK, Preissner R. ProTox-II: A webserver for the prediction of toxicity of chemicals. Nucleic Acids Res 2018;46:W257-63.
Yang ZY, Yang ZJ, Dong J, Wang LL, Zhang LX, Ding JJ, et al. Structural analysis and identification of colloidal aggregators in drug discovery. J Chem Inf Model 2019;59:3714-26.
De Beer TA, Berka K, Thornton JM, Laskowski RA. PDBsum additions. Nucleic Acids Res 2014;42:D292-6.
Kim M, Kim H, Lee W, Lee Y, Kwon SW, Lee J. Quantitative shotgun proteomics analysis of rice anther proteins after exposure to high temperature. Int J Genomics 2015;2015:238704.
BL Jejurikar, Rohane SH. Drug designing in discovery studio. Asian J Res Chem. 2021;14(2):135-8.
Dallakyan S, Olson AJ. Small-molecule library screening by docking with PyRx. In: Chemical Biology. New York: Humana Press; 2015. p. 243-50.
Isla MI, Ezquer ME, Leal M, Moreno MA, Zampini IC. Flower beverages of native medicinal plants from Argentina (Acacia caven, Geoffroea decorticans and Larrea divaricata) as antioxidant and anti-inflammatory. J Ethnopharmacol 2021;281:114490.
Malizia RA, Cardell DA, Molli JS, Grau RJ. Volatile constituents of Acacia caven (Mol.) Mol. flower concrete from species growing in Argentina. J Essent Oil Res 2002;14:132-4.
Du F, Pan T, Ji X, Hu J, Ren T. Study on the preparation of geranyl acetone and β-cyclodextrin inclusion complex and its application in cigarette flavouring. Sci Rep 2020;10:12375.
Tirapelli CR, Ambrosio SR, da Costa FB, de Oliveira AM. Diterpenes: A therapeutic promise for cardiovascular diseases. Recent Pat Cardiovasc Drug Discov 2008;3:1-8.
National Center for Biotechnology Information. PubChem Compound Summary for CID 11636, Heptacosane. Bethesda: National Center for Biotechnology Information; 2022. Available from: https://www.pubchem.ncbi.nlm.nih.gov/compound/Heptacosane [Last accessed on 2022 Aug 28].
Jadav SS, Kumar A, Ahsan MJ, Jayaprakash V. Ebola virus: Current and future perspectives. Infect Disord Drug Targets 2015;15:20-31.
How to Cite
Copyright (c) 2022 SHAMANTH KRISHNA
This work is licensed under a Creative Commons Attribution 4.0 International License.