POTENTIAL ANTIVIRAL OF CATECHINS AND THEIR DERIVATIVES TO INHIBIT SARS-COV-2 RECEPTORS OF M pro PROTEIN AND SPIKE GLYCOPROTEIN IN COVID-19 THROUGH THE IN SILICO APPROACH

Frengki Frengki, Deddi Prima Putra, Fatma Sri Wahyuni, Daan Khambri, Henni Vanda, Vivi Sofia

Abstract


Catechin and their derivatives have been studied to have antiviral potential against COVID-19 through in silico method “pharmacokinetics
screening and molecular docking”. Pharmacokinetics and toxicity profiles were obtained through the ADMETSAR server and SwissADME server. Then proceed with the prediction of affinity through the method molecular docking using the software application MOE 2007.09. The test
material is in the form of a 3D catechin structure and its derivatives as well as several control ligands downloaded via Pubmed. While template
the Receptor M pro protein and the Spike glycoprotein are downloaded from pdb.org (PDB ID: 6LU7 and 6LXT). The pharmacokinetic profile of catechins is relatively better than all control ligands with the lowest toxicity. Molecular docking results also show that catechins and their
derivatives have a stronger affinity than control ligands. This research proves that catechin has antiviral potential through inhibition of M
pro protein and Spike glycoprotein COVID-19 virus.


Keywords


Catechin, Stereoisomer, CoVid-19, In silico

Full Text:

PDF

References


World Health Organization (WHO), “Novel Coronavirus ( 2019-nCoV ),” Situation Report – 104. https://www.who.int/docs/default-source/coronaviruse/situation-reports/20200413-sitrep-84-covid-19.pdf?sfvrsn=44f511ab_2

Wang M, Cao R, Zhang L, Yang X, Liu J, Xu M, et al. Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro. Cell Res. 2020.

Liu J, Cao R , Xu M, Wang X , Zhang H, Hu H, Li Y, Hu Z, Zhong W and Wang M. 2020. Hydroxychloroquine, a less toxic derivative of chloroquine, is effective in inhibiting SARS-CoV-2 infection in vitro. Cell Discovery (2020) 6:16

Jin YH, Cai L, Cheng ZS, Cheng H, Deng T 16. , Fan YP, et al. A rapid advice guideline for the diagnosis and treatment of 2019 novel coronavirus (2019-nCoV) infected pneumonia (standard version). Mil Med Res. 2020; 7: 4.

Habibzadeh P, Stoneman EK. The Novel Coronavirus: A Bird's Eye View. Int J Occup Environ Med. 2020; 11: 65-71.

De Clercq E. New Nucleoside Analogues for the Treatment of Hemorrhagic Fever Virus Infections. Chem Asian J. 2019; 14: 3962-8.

Jin Z, Du X, Xu Y, Deng Y, Liu M, Zhao Y, Zhang B, et al. 2020. Structure of Mpro from COVID-19 virus and discovery of its inhibitors. Nature (2020). https://doi.org/10.1038/s41586-020-2223-y

Shang J, Gang Ye G, Shi K, Wan Y, Luo C, Aihara H, Geng Q, et al. 2020. Structural basis of receptor recognition by SARS-CoV-2. Nature (2020). https://doi.org/10.1038/s41586-020-2179-y

Xu X, Chen P, Wang J, Feng J, Zhou H, Li X, Zhong W, Hao P (2020) Evolution of the novel coronavirus from the ongoing Wuhan outbreak and modeling of its Spike protein for risk of human transmission. Sci China Life Sci. doi.org/10.1007/s1142 7-020-1637-5

Li F, Li W, Farzan M, Harrison SC (2005) Structure of SARS coronavirus Spike receptor-binding domain complexed with receptor. Science 309:1864–1868

Trina E, Tallei, Sefren G, Tumilaa, , Nurdjannah J, Niode, Fatimawali, Billy J, Kepel, Rinaldi I, Efendi Y. Potential of Plant Bioactive Compounds as SARS-cov-2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study. Preprin.2020. doi:10.20944/preprints2020

Khaerunnisa, S. Kurniawan, H. Awaluddin, R. Suhartati, S. Soetjipto, S. Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study. Preprints 2020 doi: 10.20944/preprints202003.0226.v1

Utomo RY, Ikawati M, Meiyanto E,. Revealing the Potency of Citrus and Galangal Constituents to Halt SARS-CoV-2 Infection. Preprints 2020 doi:10.20944/preprints202003.0214.v1

Chen, H. & Du, Q. (2020). Potential natural compounds for preventing 2019-nCoV infection. Preprints, 2020: 202001.0358.v1

Adem, S., Eyupoglu, V., Sarfraz, I., Rasul, A., & Ali, M. (2020). Identification of Potent COVID-19 Main Protease (Mpro) Inhibitors from Natural Polyphenols: An in Silico Strategy Unveils a Hope against CORONA. Preprints, 2020030333.https://doi.org/10.20944/preprints202003.0333.v1

Babu PVA, Liu D. Green tea catechins and cardiovascular health.; an update. Current Medical Chemistry. 2008,15(18): 1840-50.

Auclair S, Milenkovic D, Besson C, Chauvet S, Gueux E, Morand C, et al. Catechin reduces atherosclerotic lesion development in apo E-deficient mice: A transcriptomic study. Atherosclerosis, 2008;204:21-27.

Wang Y, Yu X, Wu Y, Zhang D. Coffee and tea consumption and risk of lung cancer: A dose—response analysis of observational studies. Lung Cancer. 2012; 78: 169–170. doi: 10.1016/j.lungcan.2012.08. 009 PMID: 22964413

Ju J, Hong J, Zhou JN, Pan Z, Bose M, Liao J, et al. Inhibition of intestinal tumorigenesis in apcmin/+ mice by (−)-epigallocatechin-3-gallate, the major catechin in green tea. Cancer Res. 2005; 65: 10623–10631. PMID: 16288056

Afaq F, Ahmad N, Mukhtar H. Suppression of uvb-induced phosphorylation of mitogen-activated protein kinases and nuclear factor kappa b by green tea polyphenol in skh-1 hairless mice. Oncogene. 2003; 22: 9254–9264. PMID: 14681684

Jia X, Han C, Chen J. Effects of tea on preneoplastic lesions and cell cycle regulators in rat liver. Cancer Epidemiol Biomar Prev. 2002; 11: 1663–1667. PMID: 12496058

Xu J, Xu Z and Zheng W. A Review of the Antiviral Role of Green Tea Catechins. Review. Molecules 2017, 22, 1337 doi:10.3390/molecules22081337

Cui F, Yang K, Li Y. 2015. Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation. PLOS ONE | doi:10.1371/journal.pone.0125848

Lawson, MA., Mccusker, RH., and Kelley, KW, Connor, JCO. 2013. J. Intracerebroventricular administration of lipopolysaccharide induces indoleamine-2,3-dioxygenase-dependent depression-like behaviors J Neuroinflammation 10(87):1–12

Siddik, Z.H. 2003. Cisplatin: mode of cytotoxic action and molecular basis of resistance. Oncogene, 22:817-823

Frengki, Putra DP, Wahyuni FS, Khambri D, Vanda H. 2019. Nfκβ inhibition mechanism of deoxyelephantopin and isodeoxyele-phantopin with qsar and molecular docking Int. Jounal of Pharmaceutical Review and Sciences. 2019; 10(7); 3228-3233




DOI: https://doi.org/10.21157/j.ked.hewan.v14i3.16652

Article Metrics

Abstract view : 0 times
PDF - 0 times

Refbacks

  • There are currently no refbacks.


Indexed by:

           
  

p-ISSN: 1978-225X | e-ISSN: 2502-5600 | Copyright© 2007-2021