VIRTUAL SCREENING OF INDONESIAN HERBAL DATABASE FOR CP ALLOSTERIC MODULATOR OF HEPATITIS B VIRUS

Authors

  • Ulfa Ivonie Department of Biomedical Computation Faculty of Pharmacy, Universitas Indonesia, Depok, 16424, Indonesia.
  • Arry Yanuar Department of Biomedical Computation Faculty of Pharmacy, Universitas Indonesia, Depok, 16424, Indonesia.
  • Firdayani . Center for Pharmaceutical and Medical Technologies, Agency for Assessment and Application of Technology, Jakarta, 10340, Indonesia.

DOI:

https://doi.org/10.22159/ijap.2018.v10s1.42

Keywords:

Hepatitis B virus, Core protein, Cp allosteric modulator, Virtual screening, Indonesian herbal medicine

Abstract

Objective: This study performed a virtual screening of the Indonesian Herbal Database for the core protein allosteric modulator of the hepatitis B
virus (HBV) using AutoDock and AutoDock Vina software, to discover novel safe drugs for patients.
Methods: The method was validated using the parameters enrichment factor (EF), receiver operating characteristics, and area under the curve (AUC).
The grid box size used in virtual screening with AutoDock was 55 × 55 × 55 with EF10% of 0.7652 and AUC of 0.6709, whereas that used in virtual
screening with AutoDock Vina was 20.625 × 20.625 × 20.625 with EF5% of 0.5075 and AUC of 0.7832.
Results: The top 10 compounds from virtual screening with AutoDock at G levels −11.74–−10.31 kcal/mol were yuehchukene, lansionic acid, stigmast-
4-en-3-one, myrtillin, sanggenol O, lanosterol, erycrista-gallin, alpha-spinasterol, cyanidin 3-arabinoside, and cathasterone and with AutoDock Vina
at G levels −12.1 to −10.7 kcal/mol were sanggenol O, cucumerin A, yuehchukene, palmarumycin CP1, dehydrocycloguanandin, myrtillin, liriodenine,
myricetin 3-alpha-L-arabinopyranoside, myricetin 3-galactoside, and cassameridine.
Conclusion: Three compounds were in top list of both virtual screening methods against Cp allosteric modulator of HBV are myrtillin, sanggenol O,
and yuehchukene have a prospect to be investigated futher for anti HBV.

Downloads

Download data is not yet available.

References

Khan J, Alotaibi A. Study of hepatitis B virus infection and its genotypes

in tribal people. Asian J Pharm Clin Res 2017;10:51-5.

Dinesh R, Ramalakshmi S. Prevalence of hepatitis B virus and

associated risk factors in Irula tribal population. Asian J Pharm Clin

Res 2017;10:100-2.

Li L, Chirapu SR, Finn MG, Zlotnick A. Phase diagrams map the

properties of antiviral agents directed against hepatitis B virus core

assembly. Antimicrob Agents Chemother 2013;57:1505-8.

Liu C, Fan G, Wang Z, Chen HS, Yin CC. Allosteric conformational

changes of human HBV core protein transform its assembly. Sci Rep

;7:1404.

Yanuar, A. Molecular Docking of Practice and Application on Virtual

Screening. Depok: Faculty of Pharmacy, Universitas Indonesia; 2012.

Liu T, Zhao J, Li H, Ma L. Evaluation on anti-hepatitis viral activity of

Vitis vinifer L. Molecules 2010;15:7415-22.

Unni SC, Soniya EV. Transgenic Cucumis sativus expressing the

hepatitis B surface antigen. Plant Mol Biol Report 2010;28:627-34.

Sarkiyaki S, Zailani HA, Simon JG. Effects of aqueous stem bark extract

of Jatropha curcas on some biochemical indices of mice infected with

Plasmodium berghei. Am J Biochem 2016;6:130-5.

Zakaria MB, Vijayasekaran, Ilham Z, Muhammad NA. Antiinflammatory

activity of Calophyllum inophyllum fruits extracts.

Procedia Chem 2014;13:218-20

Garg S, Sharma K, Ranjan R, Attri P, Mishra P. In vivo antioxidant

activity and hepatoprotective effects of methanolic extract of Mesua

ferrea linn. Int J Pharm Tech Res 2009;1:1692-6.

Zuhrotun A, Suganda AG, Wirasutisna KR, Wibowo MS. Isolation of

bioactive compound of Michelia champaca L. Bark and its activity

test using mechanism-based yeast bioassay. Asian J Pharm Clin Res

;9:158-61.

Baravalia Y, Vaghasiya Y, Chanda S. Hepatoprotective effect of

Woodfordia fruticosa kurz flowers on diclofenac sodium induced liver

toxicity in rats. Asian Pac J Trop Med 2011;4:342-6.

Peranginangin JM, Sapatarini O, Ismawati E, Wihardy RA, Fadly R.

Effect of steeped black tea (Camellia sinensis (L.) var. assamica) on

immunoglobulin titer and lymphocyte proliferation in responses to

hepatitis B vaccine in mice. Procedia Chem 2011;13:128-33.

Hoet S, Stévigny C, Block S, Opperdoes F, Colson P, Baldeyrou B,

et al. Alkaloids from Cassytha filiformis and related aporphines:

Antitrypanosomal activity, cytotoxicity, and interaction with DNA and

topoisomerases. Planta Med 2004;70:407-13.

Published

20-12-2018

How to Cite

Ivonie, U., Yanuar, A., & ., F. (2018). VIRTUAL SCREENING OF INDONESIAN HERBAL DATABASE FOR CP ALLOSTERIC MODULATOR OF HEPATITIS B VIRUS. International Journal of Applied Pharmaceutics, 10(1), 190–195. https://doi.org/10.22159/ijap.2018.v10s1.42

Issue

Section

Original Article(s)

Most read articles by the same author(s)

<< < 1 2