Open Access Open Access  Restricted Access Subscription or Fee Access

Potential Anti-viral Activity of Bio-active Compounds of Indigenous Herbal Plants against COVID-19: A Molecular Docking Study

Sudha Seshayyan, Naveen Kumar Venkatesan, Maanasa R, Sivabakya T.K., Pushkala S., Kabilan N, Srinivas G

Abstract


The SARS-CoV-2 virus is an enveloped RNA virus that is diversely found in humans and has spread rapidly around the globe as COVID-19. In view of managing the pandemic, there is an intense need for the development of potential agents against SARS-CoV-2. Thus, we took up this study to explore the action of bio-active compounds of four indigenous medicinal plants against structural proteins of SARS-CoV-2. The study aimed to evaluate in silico, the molecular interactions of bio-active compounds (Vasicine, Galangin, Alangine and Casticin) of four indigenous herbal plants (Adhatoda, Arathai, Azhinjil and Nochi) against the three different structural proteins of SARS-CoV-2 through docking models. The study used molecular docking technique to inhibit the protein compounds-Spike protein, 3-chymotrypsin-like cysteine protease (3CLpro) and RNA dependent RNA polymerase (RdRP). The docking was performed using Chimera v1.1.4 and AutoDock Vina v1.12. Results: Evaluation of the study results revealed that the molecules of all four bio-active compounds, especially Galangin, of plant Arathai, had increased binding affinity towards SARS-CoV-2 proteins and thus has the potential to be developed as therapeutic agents against COVID-19. Conclusion: Thus, with due regard for the high efficacy role of the bio-active compounds against SARS-CoV-2 infection, in-vitro study may be conducted to determine its clinical efficacy against COVID 19 disease.


Keywords


Bio-active compound, Molecular docking, Ligand, SARS-CoV proteins, Binding affinity.

Full Text:

PDF

References


World Health Organisation I report. India Situation Report [Internet]. 2020 [cited 2020 Apr 3]. Available from: https://www.who.int/india/emergencies/india-situation-report

Li F, Li W, Farzan M, Harrison SC. Structure of SARS coronavirus spike receptor-binding domain complexed with receptor. Science. 2005 Sep 16;309(5742):1864–8.

Park J-E, Li K, Barlan A, Fehr AR, Perlman S, McCray PB, et al. Proteolytic processing of Middle East respiratory syndrome coronavirus spikes expands virus tropism. Proc Natl Acad Sci U S A. 2016 25;113(43):12262–7.

Gui M, Song W, Zhou H, Xu J, Chen S, Xiang Y, et al. Cryo-electron microscopy structures of the SARS-CoV spike glycoprotein reveal a prerequisite conformational state for receptor binding. Cell Res. 2017 Jan;27(1):119–29.

Lu G, Hu Y, Wang Q, Qi J, Gao F, Li Y, et al. Molecular basis of binding between novel human coronavirus MERS-CoV and its receptor CD26. Nature. 2013 Aug 8;500(7461):

–31.

Millet JK, Whittaker GR. Host cell proteases: Critical determinants of coronavirus tropism and pathogenesis. Virus Res. 2015 Apr 16;202:120–34.

Walls AC, Tortorici MA, Snijder J, Xiong X, Bosch B-J, Rey FA, et al. Tectonic conformational changes of a coronavirus spike glycoprotein promote membrane fusion. Proc Natl Acad Sci U S A. 2017 17;114(42):11157–62.

World Health Organisation. Coronavirus disease 2019 [Internet]. 2020 [cited 2020 Apr 9]. Available from: https://www.who.int/emergencies/diseases/novel-coronavirus-2019

Kamps B S, Hoffmann C. CovidReference04_it.pdf [Internet]. [cited 2020 Jul 3]. Available from: https://amedeo.com/CovidReference04_it.pdf

Amin AH, Mehta DR. A bronchodilator alkaloid (vasicinone) from Adhatoda vasica Nees. Nature. 1959 Oct 24;184(Suppl 17):1317.

Dorsch W, Wagner H. New antiasthmatic drugs from traditional medicine? Int Arch Allergy Appl Immunol. 1991;94(1–4):262–5.

Jn D. Antitussive effect of Adhatoda vasica extract on mechanical or chemical stimulation-induced coughing in animals. J Ethnoph

armacol. 1999 Nov 1;67(3):361–5.

Ahmad S, Garg M, Sanjrani M, Singh M, Athar T. A phyto-pharma

cological overview on Adhatoda zey

lanica Medic. Syn. A. vasica (Linn.) Nees. Nat Prod Radiance. 2009 Sep 1;8:549–54.

K.T.A Review on Siddha Herbal Formulation Deva Chooranam for Improving The Qol in Acquired Immuno Deficiency Syndrome (AIDS). World J Pharm Res. 2017 May 1;319–32.

Kaur A, Singh R, Dey CS, Sharma SS, Bhutani KK, Singh IP. Antileish

manial phenylpropanoids from Alpinia galanga (Linn.) Willd. Indian J Exp Biol. 2010 Mar;48(3):314–7.

Vankar PS, Tiwari V, Laitonjam W, Swapana N. Antioxidant properties of some exclusive species of Zingiberaceae family of Manipur. EJEAFChe. 2006 Jan 1;5:1318–22.

Khodavandi A, Tahzir N, Cheng P, Yong P, Alizadeh F, Harmal N, et al. Antifungal Activity of Rhizome coptidis and Alpinia galangal against Candida species. J Pure Appl Microbiol. 2013 Sep 1;7:1725–30.

Bendjeddou D, Lalaoui K, Satta D. Immunostimulating activity of the hot water-soluble polysaccharide extracts of Anacyclus pyrethrum, Alpinia galanga and Citrullus colocynthis. J Ethnopharmacol. 2003 Oct;88(2–3):155–60.

Raju A. Phytochemistry and pharmacology of Alangium salvifolium: A review. J Pharm Res. 2011 Jan 1;4.

Tanwer B, Vijayvergia R. Phytoch

emical evaluation and quantification of primary metabolites of Alangium salviifolium. Int J Pharma Bio Sci. 2010 Jan 1;1.

Shravya S, Vinod BN, Sunil C. Pharmacological and phytochemical studies of Alangium salvifolium Wa

ng.–A review. Bull Fac Pharm Cairo Univ. 2017 Dec 1;55(2):217–22.

Bansod M, Harle U. Vitex negundo L: Phytochemical constituents, trade

tional uses and pharmacological properties: Comprehensive review. Pharmacol Newsl. 2009 Jan 1;

Khare CP, editor. Indian Herbal Remedies: Rational Western Therapy, Ayurvedic and Other Traditional Usage, Botany [Internet]. Berlin Heidelberg: Springer-Verlag; 2004 [cited 2020 Jul 3]. Available from: https://www.springer.com/gp/b

ook/9783540010265

Trease. Trease and Evans’ Pharmacognosy-16th Edition [Internet]. [cited 2020 Jul 3]. Available from: https://www.elsevi

er.com/books/trease-and-evans-phar

macognosy/evans/978-0-7020-2933-2

Ainsley J, Lodola A, Mulholland AJ, Christov CZ, Karabencheva-Christova TG. Chapter One-Combined Quantum Mechanics and Molecular Mechanics Studies of Enzymatic Reaction Mechanisms. In: Karabencheva-Christova TG, Christ

ov CZ, editors. Advances in Protein Chemistry and Structural Biology [Internet]. Academic Press; 2018 [cited 2020 Apr 28]. p. 1–32. (Computational Molecular Modelling in Structural Biology; vol. 113). Available from: http://www.sciencedi

rect.com/science/article/pii/S1876162318300464

George Priya Doss C, Chakraborty C, Narayan V, Thirumal Kumar D. Chapter Ten-Computational Appro

aches and Resources in Single Amino Acid Substitutions Analysis Toward Clinical Research. In: Donev R, editor. Advances in Protein Chemistry and Structural Biology [Internet]. Academic Press; 2014 [cited 2020 Apr 28]. p. 365–423. Available from: http://www.sciencedi

rect.com/science/article/pii/B978012800168400010X

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment [Internet]. Elsevier; 2015 [cited 2020 Apr 28]. Available from: https://linkinghub.elsevier.com/retrieve/pii/C20140002869




DOI: https://doi.org/10.37628/ijmb.v6i2.602

Refbacks

  • There are currently no refbacks.