INTERNATIONAL JOURNAL OF INFORMATION TECHNOLOGY - Volume 38, Number 1, Jan-March
Pages: 77-88
Print Article
Download XML Download PDF
In-silico STUDIES OF AMENTOFLAVONE AND ITS DERIVATIVES AGAINST SARS-COV-2
Author: Faisal Maulana Ibrahim1 , Holis Abdul Holik1, ? and Arifudin Achmad2
Category: subject-2
Abstract:
The COVID-19 pandemic caused by SARS-CoV-2 infection is of global concern. The SARS-CoV-2 main protease (Mpro2, PDB ID: 6LU7), is an important SARS-CoV-2 enzyme in mediating viral replication and transcription, making it very strategic to be a drug target. Amentoflavone and its derivatives underwent molecular docking and 3D liganbased pharmacophore modeling to analyze their molecular interactions against Mpro2 and evaluation for their absorption, distribution, metabolism, excretion, (ADME) properties. Fifty-one compounds had better docking parameters than comparison compound (remdesivir) and S29 is the best-docked compound (ΔG= -13.06 kcal/mol). Amentoflavone derivatives are promising candidates for novel anti-COVID agents.
Keywords: : COVID-19, SARS-CoV-2, Amentoflavone, Molecular Docking, In-silico
References:
1. WHO, Coronavirus disease (COVID-19) Weekly Epidemiological Update and Weekly Operational Update, World Health Organization (2020), Press Release: 21 April 2021, Available at: https://www.who.int/emergencies/diseases/novel-coronavirus-2019/situation-reports
2. WHO, Draft landscape of COVID-19 Candidate Vaccines, World Health Organization (2020), Press Release: 3 September 2020, Available at: https://www.who.int/publications/m/item/draft-landscape-ofcovid-19-candidate-vaccines
3. Stephanie Nebehay, Emma Farge, and (Reuters), Widespread COVID-19 Vaccinations not expected until mid-2021, WHO says, World News, Geneva, September 4, 2020(2020), Available at: https://www.reuters.com/article/us-health-coronavirus-who-briefing/widespread-covid-vaccinationsnot-expected-until-mid-2021-who-says-idUSKBN25V1B0
4. Y. Jin, H. Yang, W. Ji, W. Wu, S. Chen, W. Zhang, and G. Duan, Viruses 12, 372(2020), https://doi.org/10.3390/v12040372
5. Z. Jin, X. Du, Y. Xu, Y. Deng, M. Liu, Y. Zhao, B. Zhang, X. Li, L. Zhang, and C. Peng, Nature, 582, 1(2020), https://doi.org/10.1038/s41586-020-2223-y
6. P. Eleftheriou, D. Amanatidou, A. Petrou, and A. Geronikaki, Molecules 25, 2529(2020), https://doi.org/10.3390/molecules25112529
7. M. S. Smyth and J. H. Martin, Molecular Pathology 53, 8(2000), https://doi.org/10.1136/mp.53.1.8
8. G. U. Jeong, H. Song, G. Y. Yoon, D. Kim, and Y.-C. Kwon, Frontiers in Microbiology, 11, 1723 (2020), https://doi.org/10.3389/fmicb.2020.01723
9. S. J. Tzotzos, B. Fischer, H. Fischer, and M. Zeitlinger, Critical Care, 24, 516(2020), https://doi.org/10.1186/s13054-020-03240-7
10. WHO, “Solidarity” clinical trial for COVID-19 treatments, World Health Organization (2020), Press Release: July 6, 2020. Available at: https://www.who.int/emergencies/diseases/novel-coronavirus2019/global-research-on-novel-coronavirus-2019-ncov/solidarity-clinical-trial-for-covid-19- treatments
11. G. Ragia and V. G. Manolopoulos, European Journal of Clinical Pharmacology, 76,1623(2020), https://doi.org/10.1007/s00228-020-02963-4
12. C. Monari, V. Gentile, C. Camaioni, G. Marino, N. Coppola, and V. COVID, Life 10, 146(2020), https://doi.org/10.3390/life10080146
13. S. Yu, H. Yan, L. Zhang, M. Shan, P. Chen, A. Ding, and S. F. Y. Li, Molecules: A Journal of Synthetic Chemistry and Natural Product Chemistry, 22, 299(2017), https://doi.org/10.3390/molecules22020299
14. Y. B. Ryu, H. J. Jeong, J. H. Kim, Y. M. Kim, J. Y. Park, D. Kim, T. T. Nguyen, S. J. Park, J. S. Chang, K. H. Park, M. C. Rho, and W. S. Lee, Bioorganic & Medicinal Chemistry, 18, 7940 (2010), https://doi.org/10.1016/j.bmc.2010.09.035
15. C. R. P. Cardoso, I. M. d. S. Cólus, C. C. Bernardi, M. Sannomiya, W. Vilegas, and E. A. Varanda, Toxicology 225, 55 (2006), https://doi.org/10.1016/j.tox.2006.05.003
16. C. A. Lipinski, Drug Disco
17. M. Bzowka, K. Mitusinska, A. Raczynska, A. Samol, J. A. Tuszynski, and A. Gora, International Journal of Molecular Sciences, 21, 3099 (2020), https://doi.org/10.3390/ijms21093099
18. M. Vieth, M. G. Siegel, R. E. Higgs, I. A. Watson, D. H. Robertson, K. A. Savin, G. L. Durst, and P. A. Hipskind, Journal of Medicinal Chemistry, 47, 224 (2004), https://doi.org/10.1021/jm030267j
19. A. Puratchikody, D. Sriram, A. Umamaheswari, and N. Irfan, Chemistry Central Journal, 10, 24 (2016), https://doi.org/10.1186/s13065-016-0169-9
20. A. Tronde, B. Norden, H. Marchner, A. K. Wendel, H. Lennernas, and U. H. Bengtsson, Journal of Pharmaceutical Sciences, 92, 1216 (2003), https://doi.org/10.1002/jps.10386
21. G. A. Jeffrey, "An introduction to hydrogen bonding." Oxford University Press, New York, (1997), https://doi.org/10.1021/ja9756331
22. M. Wieder, U. Perricone, T. Seidel, S. Boresch, and T. Langer, Monatshefte für Chemie/Chemical Monthly, 147, 553 (2016), https://doi.org/10.1007/s00706-016-1674-1
23. T. S. Carpenter, D. A. Kirshner, E. Y. Lau, S. E. Wong, J. P. Nilmeier, and F. C. Lightstone, Biophysical Journal, 107, 630 (2014), https://doi.org/10.1016/j.bpj.2014.06.024
24. W. E. Lindup and M. C. Orme, British Medical Journal (Clinical Research Edition), 282, 212(1981), https://doi.org/10.1136/bmj.282.6259.212
25. O. O. Olubiyi, M. Olagunju, M. Keutmann, J. Loschwitz, and B. Strodel, Molecules, 25 (2020), https://doi.org/10.3390/molecules25143193
26. L. Peterson, COVID-19 and Flavonoids: In-silico Molecular Dynamics Docking to the Active Catalytic Site of SARS-CoV and SARS-CoV-2 Main Protease, Social Science Research Network(2020), Available at: https://chemrxiv.org/articles/preprint/In_Silico_Molecular_Dynamics_Docking_of_Drugs_to_the_Inh ibitory_Active_Site_of_SARS-CoV2_Protease_and_Their_Predicted_Toxicology_and_ADME/12155523
27. A. Mishra, Y. Pathak, G. Choudhir, A. Kumar, S. K. Mishra, and V. Tripathi, Research Square(22 June, 2020)(2020), Available at: https://www.researchsquare.com/article/rs-22839/v2.pdf
28. S. T. Ngo, N. Quynh Anh Pham, L. Thi Le, D.-H. Pham, and V. V. Vu, Journal of Chemical Information and modeling, (epub date: June 12) (2020), https://doi.org/10.1021/acs.jcim.0c00491
29. M. Kateryna and V. S. Anna, ChemRXiv(epub date: 29 May 2020)(2020), Available at: https://chemrxiv.org/articles/preprint/Combined_Use_of_Amentoflavone_and_Ledipasvir_Could_Int erfere_with_Binding_of_Spike_Glycoprotein_of_SARS-CoV2_to_ACE2_The_Results_of_Molecular_Docking_Study/12377870
30. S. Megantara, J. Levita, S. Ibrahim, and B. P. Nguyen, Rasayan Journal of Chemistry, 14(2020), https://doi.org/10.31788/RJC.2021.1416070
31. S. S. Murthy, T. B. Narsaiah, Rasayan Journal of Chemistry, 4(2019), https://doi.org/10.31788/RJC.2019.1245475
32. M. Muchtaridi, D. Dermawan, M. Yusuf, Journal of Young Pharmacists, 10(3), 253(2018), https://doi.org/10.5530/jyp.2018.10.58
33. M. Muchtaridi, S. Megantara, D. Dermawan, M. Yusuf, Rasayan Journal of Chemistry, 12(2019), https://doi.org/10.31788/RJC.2019.1245391
|