International Journal of Pharma and Bio Sciences
 
 
    ISSN 0975-6299
www.ijpbs.net


ORIGINAL RESEARCH ARTICLE
Int J Pharm Bio Sci Volume 13 Issue 3, July-September, Pages:64-75

In Silico Strategy to Control or Treat Nipah Virus Infection in Humans Through Saikosaponin Biomolecules

Dr. Sriparna Ray and Dr. Jayanta Sinha
DOI: http://dx.doi.org/10.22376/Ijpbs.2022.13.3.b64-75
Abstract:

The penetrance of deadly Nipah virus causing high mortality in humans is mediated by bats and pigs, and there is lack of licensed drugs against it till date. In India the transmittance is caused among humans through direct contamination of secretion and excretion. In order to combat the fatal Nipah virus, so far one strategy has been concerned in this paper; exploiting extract and resources that are of botanical origin. Usually in India, Favipiravir (T-705) is used as anti-viral medicine against Nipah virus. Chemically it is a pyrazinecarboxamide derivative and is an experimental antiviral drug being developed by Toyama Chemical of Japan with activity against many RNA viruses. As Favipiravir is a synthetic analogue, it may cause some side effects in renal function. This paper aims towards identifying various Saikosaponins as an anti-Nipah viral agent and establish its efficacy in binding of these molecules with a viral phosphoprotein. Thus with such an aim and considering the limitation of synthetic drugs, this paper focuses on the interaction between Nipah virus and natural bioactive compounds Saikosaponins (A, B2, C, D, etc.), which are triterpene glycosides (naturally occurring) being isolated from medicinal plants such as Bupleurum spp, Heteromorpha spp, and Scrophularia scorodonia. Molecular docking of these herbal compounds with Nipah virus phosphoprotein was carried out through Molecular docking server. Lower energy scores represent better binding between Nipah virus phosphoprotein target and Saikosaponins as ligands. It is observed that best binding occurred between Nipah virus and saikosaponins K among the Saikosaponins clearly indicates its importance to be served as a potent drug. Ligplot+ server revealed polar and hydrophobic residues mainly involved in docking.

Keywords: Nipah Virus, In Silico, Bioactive Compounds, Docking, Saikosaponins
Full HTML:

REFERENCES

1.    Stephan PL, Emily SG, Jahangir Hossain M. Transmission of human infection with Nipah virus. Clinical Infectious Diseases. 2009; 49(11):1743-8. doi: 10.1086/647951.
2.    Dawes BE, Kalveram B,  Ikegami T, Juelich T,  Smith JK, Zhang L, Park A,  Lee B, Komeno T,  Furuta Y, Freiberg AN. Favipiravir (T-705) protects against Nipah virus infection in the hamster model. Scientific Reports. 2018; 8(1): 7604. doi: 10.1038/s41598-018-25780-3.  
3.    Koshi E, Saito S, Okazaki M, Toyama Y, Ishimoto T, Kosugi T,  Hiraiwa H, Jingushi N, Yamamoto T, Ozaki M, Goto Y, Numaguchi A, Miyagawa Y, Kato I, Tetsuka N, Yagi T, Maruyama S.. Efficacy of favipiravir for an end stage renal disease patient on maintenance hemodialysis infected with novel coronavirus disease 2019. Clinical and experimental nephrology (CEN) Case Reports. 2021; 10(1): 126–131. doi: 10.1007/s13730-020-00534-1.
4.    Kaur RJ, Charan J, Dutta S, Sharma P, Bhardwaj P, Sharma P, Lugova H, Krishnapillai A, Islam S, Haque M, Misra S. Favipiravir Use in COVID-19: Analysis of Suspected Adverse Drug Events Reported in the WHO Database. Infect Drug Resist. 2020;13:4427-4438. doi: 10.2147/IDR.S287934.
5.    Lin LT, Hsu WC, Lin CC.  Antiviral Natural Products and Herbal Medicines. Journal of traditional and complementary medicines. Journal of Traditional and Complementary Medicine. 2014; 4(1):24-35.  doi: 10.4103/2225-4110.124335.
6.    Bochuan Y, Rui Y, Yongsheng M, Shan Z, Xiaodong Z, Ying L. A schematic review of the active Saikosaponins and extracts isolated from Radix bupleuri and their applications. Pharmaceutical biology. 2017. 55(1):620-635. doi: 10.1080/13880209.2016.1262433.
7.    Cheng PW, Ng LT, Chiang LC, Lin CC. Antiviral effects of saikosaponins on human coronavirus 229E in vitro. Clinical Experimental Pharmacology and Physiology. 2006; 33:612–6. doi: 10.1111/j.1440-1681.2006.04415.x.
8.    Li SY, Chen C, Zhang HQ, Guo HY, Wang H, Wang L, et al. Identification of natural compounds with antiviral activities against SARS-associated coronavirus. Antiviral Research.  2005; 67:18–23. doi: 10.1016/j.antiviral.2005.02.007.
9.    Liu Y, Liu X, Pan R.  The research of Radix bupleuri toxic effect. Chinese Traditional Patent Medicine.2012; 34:1148–1151. 
10.     Jensen MR, Yabukarski F, Communie G, Condamine E, Mas C, Volchkova V, et al. Structural description of the Nipah Virus phosphoprotein and its interaction with STAT1.Biophysical Journal, 2020 ; 118 (10): 2470-2488. doi. org/10.1016/j. bpj. 2020. 04.010.
11.    Uniprot Consortium. UniProt: a hub for protein information, Nucleic Acids Research.  2015; 43(D1):D204-D212. doi: 10.1093/nar/gku989. Epub 2014 Oct 27.
12.    Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Research. 2021; 49(D1):D1388–D1395. doi: 10.1093/nar/gkaa971.
13.    https://www.molinspiration.com/cgi-bin/properties (accessed date 18th Oct, 2021)
14.     Koes DR, Camacho CR. ZINCPharmer: pharmacophore search of the ZINC database. Nucleic Acids Research. 2012; 40(W1):W409–W414. doi: 10.1093/nar/gks378.
15.    Liu Y, Grimm M, Dai WT, Hou MC, Xiao ZX, Cao Y. CB-Dock: a web server for cavity detection- guided protein-ligand blind docking. Acta Pharmacologica Sinica. 2020;41:138-144. doi: 10.1038/s41401-019-0228-6.
16.    Bikadi Z, Hazai E. Application of the PM6 semi-empirical method to modelling proteins enhances docking accuracy of Autodock. Journal of Cheminformatics.2009; 1:15. doi: 10.1186/1758-2946-1-15.
17.    Wallace AC, Laskowski RA, Thornton JM. Ligplot: A program to generate schematic diagrams of protein-ligand interactions. Protein Engineering. 1996; 8 (2):127-134. doi: 10.1093/protein/8.2.127.
18.    Hai Jiang, Liu Yang, Ajiao Hou, Jiaxu Zhang, Song Wang, Wenjing Man, Senwang Zheng, Huan Yu, Xuejiao Wang, Bingyou Yang, Qiuhong Wang, Haixue Kuang, Botany, traditional uses, phytochemistry, analytical methods, processing, pharmacology and pharmacokinetics of Bupleuri Radix: A systematic review, Biomedicine & Pharmacotherapy,. 2020; 131: 110679. doi. org/10.1016/j. biopha. 2020.110679.
19.    Cheng PW, Ng LT, Chiang LC, Lin CC. Antiviral effects of sakiosaponins on human coronavirus 229E in vitro. Clinical Experimental Pharmacology and Physiology. 2006; 33(7):612-6. doi: 10.1111/j.1440-1681.2006.04415.x.
20.    Li X, Li X, Huang N, Liu R, Sun R. A comprehensive review and perspectives on pharmacology and toxicology of saikosaponins. Phytomedicine. 2018 Nov 15;50: 73-87. doi: 10.1016/j.phymed.2018.09.174.
21.    Soares AM, Ticli FK, Marcussi S, Lourenco MV, Janiario AH, Sampaio SV, Giglio JR, Lomonte B, Pereira PS. Medicinal plant with inhibitory properties against snake venoms. Current Medicinal Chemistry. 2005; 12(22): 2625–2641. doi: 10.2174/092986705774370655.
22.    Deliang C, Numan O, Petri U, Colin F, Sara MD, Tor CS. Regulation of protein ligand binding affinity by hydrogen bond pairing. Science Advances. 2016. 2(3):e1501240. doi: 10.1126/sciadv.1501240.
23.    Daina, A., Michielin, O. & Zoete, V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports.2017. 7: 42717. doi: 10.1038/srep42717.
24.    Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development setting. Advanced Drug Delivery Reviews. 2001; 46(1-3):3-26. doi: 10.1016/s0169-409x(00)00129-0.
25.    Ertl P, Rohde B, Selzer P Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. Journal of Medicinal Chemistry. 2000; 43:3714-3717. doi: 10.1021/jm000942e.
26.    Janaina F, Cerli RG. Topological polar surface area defines substrate transport by multidrug resistance associated protein 1 (MRP1/ABCC1). Journal of medicinal chemistry. 2009. 52(4):1214-1218. doi: 10.1021/jm801389m.
27.    Pade V, Stavchansky S. Link between drug absorption solubility and permeability measurements in Caco-2 cells. Journal of pharmaceutical sciences. 1998. 87(12):1604-7. doi: 10.1021/js980111k.
28.    Paine MF, Leung LY, Watkins PB. New insights into drug absorption: studies with sirolimus. Therapeutic Drug Monitoring. 2004. 26(5): 463-467. doi: 10.1097/00007691-200410000-00001.
29.    Veber DF, Johnson SR, Cheng HY, Smith BR, Ward KW, Kopple KD. Molecular properties that influence the oral bioavailability of drug candidates. Journal of Medicine Chemistry. 2002; 45(12): 2615-2623. doi: 10.1021/jm020017n.
30.    Ronsisvalle S, Panarello F, Longhitano G, Siciliano E, Montenegro L, Panico A. Natural Flavones and Flavonols: Relationships among Antioxidant Activity, Glycation, and Metalloproteinase Inhibition. Cosmetics. 2020; 7(3): 71. https://doi.org/10.3390/cosmetics7030071. 
31.    Bruhn F, Barnett KC, et al., Saphire EO. Crystal structure of the nipah virus phosphoprotein tetramerization domain. Journal of  Virology. 2014; 88(1):758-762. DOI: 10.1128/JVI.02294-13. 

[Download PDF]
Welcome to IJPBS,Pharmaceutics, Novel, drug, delivery, system, Nanotechnology, Pharmacology, Pharmacognosy
Pharmaceutical Fields
Welcome to IJPBS,Pharmaceutics, Novel, drug, delivery, system, Nanotechnology, Pharmacology, Pharmacognosy Pharmaceutics
Welcome to IJPBS,Pharmaceutics, Novel, drug, delivery, system, Nanotechnology, Pharmacology, Pharmacognosy Novel drug delivery system
Welcome to IJPBS,Pharmaceutics, Novel, drug, delivery, system, Nanotechnology, Pharmacology, Pharmacognosy Nanotechnology
Welcome to IJPBS,Pharmaceutics, Novel, drug, delivery, system, Nanotechnology, Pharmacology, Pharmacognosy Pharmacology
Welcome to IJPBS,Pharmaceutics, Novel, drug, delivery, system, Nanotechnology, Pharmacology, Pharmacognosy Pharmacognosy
© Copyright 2009-2015 IJPBS, India. All rights reserved. Specialized online journals by ubijournal. Website by Ubitech Solutions
         Home I Contact I Terms & Conditions