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Oso, B. J, Olaoye, I. F, Omeike, S. O. (1400). Molecular Docking and ADMET Prediction of Natural Compounds towards SARS Spike Glycoprotein-Human Angiotensin-Converting Enzyme 2 and SARS-CoV-2 Main Protease. سامانه مدیریت نشریات علمی, 76(3), 453-459. doi: 10.22092/ari.2020.351202.1517
B. J Oso; I. F Olaoye; S. O Omeike. "Molecular Docking and ADMET Prediction of Natural Compounds towards SARS Spike Glycoprotein-Human Angiotensin-Converting Enzyme 2 and SARS-CoV-2 Main Protease". سامانه مدیریت نشریات علمی, 76, 3, 1400, 453-459. doi: 10.22092/ari.2020.351202.1517
Oso, B. J, Olaoye, I. F, Omeike, S. O. (1400). 'Molecular Docking and ADMET Prediction of Natural Compounds towards SARS Spike Glycoprotein-Human Angiotensin-Converting Enzyme 2 and SARS-CoV-2 Main Protease', سامانه مدیریت نشریات علمی, 76(3), pp. 453-459. doi: 10.22092/ari.2020.351202.1517
Oso, B. J, Olaoye, I. F, Omeike, S. O. Molecular Docking and ADMET Prediction of Natural Compounds towards SARS Spike Glycoprotein-Human Angiotensin-Converting Enzyme 2 and SARS-CoV-2 Main Protease. سامانه مدیریت نشریات علمی, 1400; 76(3): 453-459. doi: 10.22092/ari.2020.351202.1517

Molecular Docking and ADMET Prediction of Natural Compounds towards SARS Spike Glycoprotein-Human Angiotensin-Converting Enzyme 2 and SARS-CoV-2 Main Protease

Archives of Razi Institute
مقاله 9، دوره 76، شماره 3، آذر 2021، صفحه 453-459    اصل مقاله (375.16 K)
نوع مقاله: Original Articles
شناسه دیجیتال (DOI): 10.22092/ari.2020.351202.1517
نویسندگان
B. J Oso1؛ I. F Olaoye* 2؛ S. O Omeike1
1Department of Biological Sciences, McPherson University, Seriki Sotayo, Ogun, Nigeria
2School of Pharmacy and Biomolecular Sciences, John Moores University, Liverpool, UK
چکیده
More than a decade ago, a novel coronavirus that infects humans, bats, and certain other mammals termed severe acute respiratory syndrome coronavirus (SARS-CoV) caused an epidemic with ~ 10% case fatality, creating global panic and economic damage. Recently, another strain of the virus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), caused an infectious disease (COVID-19) in humans which was detected for the first time in Wuhan, China. Presently, there is no specific therapy available for the treatment of COVID-19. However, social distancing, patient isolation, and supportive medical care make up the current management for this current infectious disease pandemic. The present in silico study evaluated the binding affinities of some natural products (resveratrol, xylopic acid, ellagic acid, kaempferol, and quercetin) to human angiotensin-converting enzyme 2 and coronavirus (SARS-CoV-2) main protease compared to chloroquine, an inhibitor known to prevent cellular entry and replication of the coronavirus. The respective binding energies of the selected natural compounds and chloroquine towards the proteins were computed using PyRx virtual screening tool. The pharmacodynamic and pharmacokinetic attributes of the selected compounds were predicted using admetSAR. Molecular docking analysis showed that the natural compounds had better scores towards the selected protein compared to chloroquine with polar amino acid residues present at the binding sites. The predicted ADMET properties revealed the lower acute oral toxicity of the natural products compared to chloroquine. The study provides evidence suggesting that the relatively less toxic compounds from the natural sources could be repositioned as anti-viral agents to prevent the entry and replication of SARS-CoV-2.
کلیدواژه‌ها
chloroquine؛ COVID-19؛ phytochemicals؛ molecular docking
مراجع
  1. Control ECfD. Covid-19: Situation Update worldwide 2020 [Available from: https://www.ecdc.europa.eu/en/geographical-distribution-2019-ncov-cases.
  2. WHO. DRAFT landscape of COVID-19 candidate vaccines 2020 [Available from: https://www.who.int/blueprint/priority-diseases/key-action/novel-coronavirus-landscape-ncov.pdf?ua=1.
  3. Rosa SGV, Santos WC. Clinical trials on drug repositioning for COVID-19 treatment. Rev Panam Salud Publica. 2020;44:e40.
  4. Rolain JM, Colson P, Raoult D. Recycling of chloroquine and its hydroxyl analogue to face bacterial, fungal and viral infections in the 21st century. Int J Antimicrob Agents. 2007;30(4):297-308.
  5. Colson P, Rolain JM, Lagier JC, Brouqui P, Raoult D. Chloroquine and hydroxychloroquine as available weapons to fight COVID-19. Int J Antimicrob Agents. 2020;55(4):105932.
  6. Gordon DE, Jang GM, Bouhaddou M, Xu J, Obernier K, O’Meara MJ, et al. A SARS-CoV-2-Human Protein-Protein Interaction Map Reveals Drug Targets and Potential Drug-Repurposing. 2020:2020.03.22.002386.
  7. Nguyen TT, Woo HJ, Kang HK, Nguyen VD, Kim YM, Kim DW, et al. Flavonoid-mediated inhibition of SARS coronavirus 3C-like protease expressed in Pichia pastoris. Biotechnol Lett. 2012;34(5):831-8.
  8. Oso BJ, Boligon AA, Oladiji AT. Metabolomic profiling of ethanolic extracts of the fruit of Xylopia aethiopica (Dunal) A. Rich using Gas Chromatography and High-Performance Liquid Chromatography techniques. J Pharmacogn Phytochem 2018;7(1):2083-90.
  9. Abba Y, Hassim H, Hamzah H, Noordin MM. Antiviral Activity of Resveratrol against Human and Animal Viruses. Adv Virol. 2015;2015:184241.
  10. Chen X, Qiao H, Liu T, Yang Z, Xu L, Xu Y, et al. Inhibition of herpes simplex virus infection by oligomeric stilbenoids through ROS generation. Antivir Res. 2012;95(1):30-6.
  11. Kitchen DB, Decornez H, Furr JR, Bajorath J. Docking and scoring in virtual screening for drug discovery: methods and applications. Nat Rev Drug Discov. 2004;3(11):935-49.
  12. Graziani D, Caligari S, Callegari E, De Toma C, Longhi M, Frigerio F, et al. Evaluation of Amides, Carbamates, Sulfonamides, and Ureas of 4-Prop-2-ynylidenecycloalkylamine as Potent, Selective, and Bioavailable Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5. J Med Chem. 2019;62(3):1246-73.
  13. Pinzi L, Rastelli G. Molecular Docking: Shifting Paradigms in Drug Discovery. Int J Mol Sci. 2019;20(18).
  14. Dominguez Avila JA, Rodrigo Garcia J, Gonzalez Aguilar GA, de la Rosa LA. The Antidiabetic Mechanisms of Polyphenols Related to Increased Glucagon-Like Peptide-1 (GLP1) and Insulin Signaling. Molecules. 2017;22(6).
  15. Pillaiyar T, Meenakshisundaram S, Manickam M. Recent discovery and development of inhibitors targeting coronaviruses. Drug Discov Today. 2020;25(4):668-88.
  16. Snijder EJ, Bredenbeek PJ, Dobbe JC, Thiel V, Ziebuhr J, Poon LLM, et al. Unique and Conserved Features of Genome and Proteome of SARS-coronavirus, an Early Split-off From the Coronavirus Group 2 Lineage. J Mol Biol. 2003;331(5):991-1004.
  17. Xia B, Kang X. Activation and maturation of SARS-CoV main protease. Protein Cell. 2011;2(4):282-90.
  18. Arechederra M, Daian F, Yim A, Bazai SK, Richelme S, Dono R, et al. Hypermethylation of gene body CpG islands predicts high dosage of functional oncogenes in liver cancer. Nat Commun. 2018;9(1):3164.
  19. Feng S, Cokus SJ, Zhang X, Chen PY, Bostick M, Goll MG, et al. Conservation and divergence of methylation patterning in plants and animals. Proc Natl Acad Sci U S A. 2010;107(19):8689-94.
  20. Zemach A, McDaniel IE, Silva P, Zilberman D. Genome-wide evolutionary analysis of eukaryotic DNA methylation. Science. 2010;328(5980):916-9.
  21. Chen D, Oezguen N, Urvil P, Ferguson C, Dann SM, Savidge TC. Regulation of protein-ligand binding affinity by hydrogen bond pairing. Sci Adv. 2016;2(3):e1501240.
  22. Wu C, Liu Y, Yang Y, Zhang P, Zhong W, Wang Y, et al. Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods. Acta Pharm Sin B. 2020;10(5):766-88.
  23. Sun J, He ZG, Cheng G, Wang S-J, Hao XH, Zou M-J. Multidrug resistance P-glycoprotein: crucial significance in drug disposition and interaction. Med Sci Monit. 2004;10(1):RA5-RA14.
  24. Cheng F, Yu Y, Zhou Y, Shen Z, Xiao W, Liu G, et al. Insights into molecular basis of cytochrome p450 inhibitory promiscuity of compounds. J Chem Inf Model. 2011;51(10):2482-95.
  25. Enmozhi SK, Raja K, Sebastine I, Joseph J. Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach. J Biomol Struct Dyn. 2021;39(9):3092-8.
  26. Sanguinetti MC, Jiang C, Curran ME, Keating MT. A mechanistic link between an inherited and an acquired cardiac arrhythmia: HERG encodes the IKr potassium channel. Cell 1995;81(2):299-307.
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