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Research Articles

Identifying the natural compound Catechin from tropical mangrove plants as a potential lead candidate against 3CLpro from SARS-CoV-2: An integrated in silico approach

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Pages 13392-13411 | Received 14 Nov 2020, Accepted 26 Sep 2021, Published online: 13 Oct 2021

References

  • Abdusalam, A. A. A., & Murugaiyah, V. (2020). Identification of potential inhibitors of 3CL protease of SARS-CoV-2 from zinc database by molecular docking-based virtual screening. Frontiers in Molecular Biosciences, 7, 603037. https://doi.org/10.3389/fmolb.2020.603037
  • Adhikari, S. P., Meng, S., Wu, Y.-J., Mao, Y.-P., Ye, R.-X., Wang, Q.-Z., Sun, C., Sylvia, S., Rozelle, S., Raat, H., & Zhou, H. (2020). Epidemiology, causes, clinical manifestation and diagnosis, prevention and control of coronavirus disease (COVID-19) during the early outbreak period: A scoping review. Infectious Diseases of Poverty, 9(1), 29. https://doi.org/10.1186/s40249-020-00646-x
  • Alzaabi, M. M., Hamdy, R., Ashmawy, N. S., Hamoda, A. M., Alkhayat, F., Khademi, N. N., Al Joud, S. M. A., El-Keblawy, A. A., & Soliman, S. S. M. (2021). Flavonoids are promising safe therapy against COVID. Phytochemistry Reviews, 1–22. Epub ahead of print. https://doi.org/10.1007/s11101-021-09759-z
  • Andrusier, N., Mashiach, E., Nussinov, R., & Wolfson, H. J. (2008). Principles of flexible protein-protein docking. Proteins, 73(2), 271–289. https://doi.org/10.1002/prot.22170
  • Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., & Hermans, J. (1981). Interaction models for water in relation to protein hydration. In Bernard Pullman (Ed.), Intermolecular forces: Proceedings of the fourteenth Jerusalem symposium on quantum chemistry and biochemistry held in Jerusalem, Israel, April 13–16, 1981, Springer Netherlands, Dordrecht.
  • Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N., & Bourne, P. E. (2000). The protein data bank. Nucleic Acids Research, 28(1), 235–242. https://doi.org/10.1093/nar/28.1.235
  • Bernatoniene, J., & Kopustinskiene, D. M. (2018). The role of catechins in cellular responses to oxidative stress. Molecules, 23(4), 965. https://doi.org/10.3390/molecules23040965
  • Beula, J., Margaret, M., Gnanadesigan, P., Banerjee Rajkumar, S., Ravikumar, M. & Anand, (2012). Antiviral, antioxidant and toxicological evaluation of mangrove plant from South East coast of India. Asian Pacific Journal of Tropical Biomedicine, 2(1), S352–S57. https://doi.org/10.1016/S2221-1691(12)60187-7
  • Biovia. (2019). Dassault Systèmes. Discovery studio visualization. Dassault Systèmes Biovia.
  • Bussi, G., Donadio, D., & Parrinello, M. (2007). Canonical sampling through velocity rescaling. The Journal of Chemical Physics, 126(1), 014101. https://doi.org/10.1063/1.2408420
  • Centers for Disease Control and Prevention. (2020). Weekly updates by select demographic and geographic characteristics. https://www.cdc.gov/nchs/nvss/vsrr/covid_weekly/index.htm#AgeAndSex.
  • Chen, A. Y., & Chen, Y. C. (2013). A review of the dietary flavonoid, kaempferol on human health and cancer chemoprevention. Food Chemistry, 138(4), 2099–2107. https://doi.org/10.1016/j.foodchem.2012.11.139
  • Chen, L., Li, J., Luo, C., Liu, H., Xu, W., Chen, G., Liew, O. W., Zhu, W., Puah, C. M., Shen, X., & Jiang, H. (2006). Binding interaction of quercetin-3-beta-galactoside and its synthetic derivatives with SARS-CoV 3CL(pro): Structure-activity relationship studies reveal salient pharmacophore features. Bioorganic & Medicinal Chemistry, 14(24), 8295–8306. https://doi.org/10.1016/j.bmc.2006.09.014
  • Colovos, C., & Yeates, T. O. (1993). Verification of protein structures: Patterns of nonbonded atomic interactions. Protein Science: A Publication of the Protein Society, 2(9), 1511–1519. https://doi.org/10.1002/pro.5560020916
  • Colunga Biancatelli, R. M. L., Berrill, M., Catravas, J. D., & Marik, P. E. (2020). Quercetin and vitamin C: An experimental, synergistic therapy for the prevention and treatment of SARS-CoV-2 related disease (COVID-19). Frontiers in Immunology, 11, 1451. https://doi.org/10.3389/fimmu.2020.01451
  • Dai, Y. G., Wu, J., Padmakumar, K. P., & Shen, L. (2017). Sundarbanxylogranins A-E, five new limonoids from the Sundarban Mangrove, Xylocarpus granatum. Fitoterapia, 122, 85–89.
  • Darden, T., York, D., & Pedersen, L. (1993). Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems. The Journal of Chemical Physics, 98(12), 10089–10092. https://doi.org/10.1063/1.464397
  • de Wilde, A. H., Snijder, E. J., Kikkert, M., & van Hemert, M. J. (2018). Host factors in coronavirus replication. Current Topics in Microbiology and Immunology, 419, 1–42. https://doi.org/10.1007/82_2017_25
  • Debjit, G., Sumanta, M., & Ramakrishna, K. (2019). Spectroscopic characterization of phytoconstituents isolated from a rare mangrove Aegialitis rotundifolia Roxb., leaves and evaluation of antimicrobial activity of the crude extract. Asian Journal of Pharmaceutical and Clinical Research, 12, 220-224.
  • DeLano, W. L. (2002). The PyMOL Molecular Graphics System. DeLano Scientific.
  • Eisenberg, D., Lüthy, R., & Bowie, J. U. (1997). Verify 3D: Assessment of protein models with three-dimensional profiles. In Methods in enzymology. Academic Press.
  • Ezzat, H. M., Elnaggar, Y. S. R., & Abdallah, O. Y. (2019). Improved oral bioavailability of the anticancer drug catechin using chitosomes: Design, in-vitro appraisal and in-vivo studies. International Journal of Pharmaceutics, 565, 488–498. https://doi.org/10.1016/j.ijpharm.2019.05.034
  • Fan, K., Wei, P., Feng, Q., Chen, S., Huang, C., Ma, L., Lai, B., Pei, J., Liu, Y., Chen, J., & Lai, L. (2004). Biosynthesis, purification, and substrate specificity of severe acute respiratory syndrome coronavirus 3C-like proteinase. The Journal of Biological Chemistry, 279(3), 1637–1642. https://doi.org/10.1074/jbc.M310875200
  • Fujiki, H., Sueoka, E., Watanabe, T., & Suganuma, M. (2015). Synergistic enhancement of anticancer effects on numerous human cancer cell lines treated with the combination of EGCG, other green tea catechins, and anticancer compounds. Journal of Cancer Research and Clinical Oncology, 141(9), 1511–1522. https://doi.org/10.1007/s00432-014-1899-5
  • García-Lafuente, A., Guillamón, E., Villares, A., Rostagno, M. A., & Martínez, J. A. (2009). Flavonoids as anti-inflammatory agents: Implications in cancer and cardiovascular disease. Inflamm Res .], 58(9), 537–552. https://doi.org/10.1007/s00011-009-0037-3
  • Genheden, S., & Ryde, U. (2015). The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities. Expert Opinion on Drug Discovery, 10(5), 449–461. https://doi.org/10.1517/17460441.2015.1032936
  • Ghildiyal, R., Prakash, V., Chaudhary, V. K., Gupta, V., & Gabrani, R. (2020). Phytochemicals as antiviral agents: Recent updates. In Mallappa Kumara Swamy (Ed.), Plant-derived bioactives: Production, properties and therapeutic applications. Springer Singapore.
  • Grein, J., Ohmagari, N., Shin, D., Diaz, G., Asperges, E., Castagna, A., Feldt, T., Green, G., Green, M. L., Lescure, F. X., Nicastri, E., Oda, R., Yo, K., Quiros-Roldan, E., Studemeister, A., Redinski, J., Ahmed, S., Bernett, J., Chelliah, D., Chen, D., Chihara, S., Cohen, S. H., Cunningham, J., D'Arminio Monforte, A., Ismail, S., Kato, H., Lapadula, G., L'Her, E., Maeno, T., Majumder, S., Massari, M., Mora-Rillo, M., Mutoh, Y., Nguyen, D., Verweij, E., Zoufaly, A., Osinusi, A. O., DeZure, A., Zhao, Y., Zhong, L., Chokkalingam, A., Elboudwarej, E., Telep, L., Timbs, L., Henne, I., Sellers, S., Cao, H., Tan, S. K., Winterbourne, L., Desai, P., Mera, R., Gaggar, A., Myers, R. P., Brainard, D. M., Childs, R., & Flanigan, T. (2020). Compassionate use of remdesivir for patients with severe Covid-19. The New England Journal of Medicine, 382(24), 2327–2336.
  • Hess, B., Bekker, H., Berendsen, H. J. C., & Fraaije, J. G. E. M. (1997). LINCS: A linear constraint solver for molecular simulations. Journal of Computational Chemistry, 18(12), 1463–1472. https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H
  • Hollingsworth, S. A., & Dror, R. O. (2018). Molecular dynamics simulation for all. Neuron, 99(6), 1129–1143. https://doi.org/10.1016/j.neuron.2018.08.011
  • Homeyer, N., & Gohlke, H. (2012). Free energy calculations by the molecular mechanics Poisson-Boltzmann surface area method. Molecular Informatics, 31(2), 114–122. https://doi.org/10.1002/minf.201100135
  • Hong, J. T., Yen, J. H., Wang, L., Lo, Y. H., Chen, Z. T., & Wu, M. J. (2009). Regulation of heme oxygenase-1 expression and MAPK pathways in response to kaempferol and rhamnocitrin in PC12 cells. Toxicology and Applied Pharmacology, 237(1), 59–68. https://doi.org/10.1016/j.taap.2009.02.014
  • Hsu, Y.-L., & Kuo, P.-L. (2008). Diosmetin induces human osteoblastic differentiation through the protein kinase C/p38 and extracellular signal-regulated kinase 1/2 pathway. Journal of Bone and Mineral Research : The Official Journal of the American Society for Bone and Mineral Research, 23(6), 949–960. https://doi.org/10.1359/jbmr.080219
  • Hsu, M. F., Kuo, C. J., Chang, K. T., Chang, H. C., Chou, C. C., Ko, T. P., Shr, H. L., Chang, G. G., Wang, A. H., & Liang, P. H. (2005). Mechanism of the maturation process of SARS-CoV 3CL protease. The Journal of Biological Chemistry, 280(35), 31257–31266. https://doi.org/10.1074/jbc.M502577200
  • Ibrahim, M. A. A., Abdelrahman, A. H. M., Hussien, T. A., Badr, E. A. A., Mohamed, T. A., El-Seedi, H. R., Pare, P. W., Efferth, T., & Hegazy, M. F. (2020). In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors. Computers in Biology and Medicine, 126, 104046. https://doi.org/10.1016/j.compbiomed.2020.104046
  • Ibrahim, M. A. A., Mohamed, E. A. R., Abdelrahman, A. H. M., Allemailem, K. S., Moustafa, M. F., Shawky, A. M., Mahzari, A., Hakami, A. R., Abdeljawaad, K. A. A., & Atia, M. A. M. (2021). Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study. Journal of Molecular Graphics & Modelling, 105, 107904. https://doi.org/10.1016/j.jmgm.2021.107904
  • Imran, M., Rauf, A., Abu-Izneid, T., Nadeem, M., Shariati, M. A., Khan, I. A., Imran, A., Orhan, I. E., Rizwan, M., Atif, M., Gondal, T. A., & Mubarak, M. S. (2019). Luteolin, a flavonoid, as an anticancer agent: A review. Biomedicine & Pharmacotherapy., 112, 108612. https://doi.org/10.1016/j.biopha.2019.108612
  • Jin, Z. X., Du, Y., Xu, Y., Deng, M., Liu, Y., Zhao, B., Zhang, X., Li, L., Zhang, C., Peng, Y., Duan, J., Yu, Lin Wang, K., Yang, F., Liu, R., Jiang, X., Yang, T., You, X., Liu, X., Yang, F., Bai, H., Liu, X., Liu, L. W., Guddat, W., Xu, G., Xiao, C., Qin, Z., Shi, H., Jiang, Z., Rao, H. & Yang, (2020). Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors. Nature, 582(7811), 289–293. https://doi.org/10.1038/s41586-020-2223-y
  • Jo, S., Kim, S., Shin, D. H., & Kim, M. S. (2020). Inhibition of SARS-CoV 3CL protease by flavonoids. Journal of Enzyme Inhibition and Medicinal Chemistry, 35(1), 145–151. https://doi.org/10.1080/14756366.2019.1690480
  • Kabsch, W., & Sander, C. (1983). Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features. Biopolymers, 22(12), 2577–2637. https://doi.org/10.1002/bip.360221211
  • Kaliamurthi, S., & Selvaraj, G. (2016). Insight on Excoecaria agallocha: An overview. Natural Products Chemistry & Research, 04(02), 202. https://doi.org/10.4172/2329-6836.1000203
  • Khan, R. J., Jha, R. K., Singh, E., Jain, M., Amera, G. M., Singh, R. P., Muthukumaran, J., & Singh, A. K. (2020). Identification of promising antiviral drug candidates against non-structural protein 15 (NSP15) from SARS-CoV-2: An in silico assisted drug-repurposing study. Journal of Biomolecular Structure and Dynamics, 1–11. Epub ahead of print. https://doi.org/10.1080/07391102.2020.1814870
  • Kim, S., Chen, J., Cheng, T., Gindulyte, A., He, J., He, S., Li, Q., Shoemaker, B. A., Thiessen, P. A., Yu, B., Zaslavsky, L., Zhang, J., & Bolton, E. E. (2019). PubChem 2019 update: Improved access to chemical data. Nucleic Acids Research, 47(D1), D1102–d09. https://doi.org/10.1093/nar/gky1033
  • Kim, M. H., Kwon, S. Y., Woo, S.-Y., Duck Seo, W., & Kim, D. Y. (2021). Antioxidative effects of chrysoeriol via activation of the Nrf2 signaling pathway and modulation of mitochondrial function. Molecules, 26(2), 313. https://doi.org/10.3390/molecules26020313
  • Kopustinskiene, D. M., Jakstas, V., Savickas, A., & Bernatoniene, J. (2020). Flavonoids as anticancer agents. Nutrients, 12(2), 457. https://doi.org/10.3390/nu12020457
  • Krieger, E., Joo, K., Lee, J., Lee, J., Raman, S., Thompson, J., Tyka, M., Baker, D., & Karplus, K. (2009). Improving physical realism, stereochemistry, and side-chain accuracy in homology modeling: Four approaches that performed well in CASP8. Proteins, 77 Suppl 9(Suppl 9), 114–122. https://doi.org/10.1002/prot.22570
  • Kumari, R., Kumar, R., & Lynn, A. (2014). g_mmpbsa-a GROMACS tool for high-throughput MM-PBSA calculations . Journal of Chemical Information and Modeling, 54(7), 1951–1962. https://doi.org/10.1021/ci500020m
  • Lalani, S., & Poh, C. L. (2020). Flavonoids as antiviral agents for enterovirus A71 (EV-A71). Viruses, 12(2), 184. https://doi.org/10.3390/v12020184
  • Laskowski, R. A., MacArthur, M. W., Moss, D. S., & Thornton, J. M. (1993). PROCHECK: A program to check the stereochemical quality of protein structures. Journal of Applied Crystallography, 26(2), 283–291. https://doi.org/10.1107/S0021889892009944
  • Lexa, K. W., & Carlson, H. A. (2012). Protein flexibility in docking and surface mapping. Quarterly Reviews of Biophysics, 45(3), 301–343. https://doi.org/10.1017/S0033583512000066
  • Lin, Y., Shi, R., Wang, X., & Shen, H. M. (2008). Luteolin, a flavonoid with potential for cancer prevention and therapy. Current Cancer Drug Targets, 8(7), 634–646. https://doi.org/10.2174/156800908786241050
  • Liu, J., Cao, R., Xu, M., Wang, X., Zhang, H., Hu, H., Li, Y., Hu, Z., Zhong, W., & Wang, M. (2020). Hydroxychloroquine, a less toxic derivative of chloroquine, is effective in inhibiting SARS-CoV-2 infection in vitro. Cell Discovery, 6(1), 16. https://doi.org/10.1038/s41421-020-0156-0
  • Lu, R., Zhao, X., Li, J., Niu, P., Yang, B., Wu, H., Wang, W., Song, H., Huang, B., Zhu, N., Bi, Y., Ma, X., Zhan, F., Wang, L., Hu, T., Zhou, H., Hu, Z., Zhou, W., Zhao, L., Chen, J., Meng, Y., Wang, J., Lin, Y., Yuan, J., Xie, Z., Ma, J., Liu, W. J., Wang, D., Xu, W., Holmes, E. C., Gao, G. F., Wu, G., Chen, W., Shi, W., & Tan, W. (2020). Genomic characterisation and epidemiology of 2019 novel coronavirus: Implications for virus origins and receptor binding. The Lancet), 395(10224), 565–574. https://doi.org/10.1016/S0140-6736(20)30251-8
  • Lyne, P. D. (2002). Structure-based virtual screening: An overview. Drug Discovery Today, 7(20), 1047–1055. https://doi.org/10.1016/s1359-6446(02)02483-2
  • Mielech, A. M., Chen, Y., Mesecar, A. D., & Baker, S. C. (2014). Nidovirus papain-like proteases: Multifunctional enzymes with protease, deubiquitinating and deISGylating activities. Virus Research, 194, 184–190. https://doi.org/10.1016/j.virusres.2014.01.025
  • Nascimento, P. L., Nascimento, T. C., Ramos, N. S., Silva, G. R., Gomes, J. E., Falcão, R. E., Moreira, K. A., Porto, A. L., & Silva, T. M. (2014). Quantification, antioxidant and antimicrobial activity of phenolics isolated from different extracts of Capsicum frutescens (Pimenta Malagueta). Molecules, 19(4), 5434–5447. https://doi.org/10.3390/molecules19045434
  • Nilesh Lakshman, D., S. A., Ashok, K. & Kundan. (2019). Mangrove plants as a source of bioactive compounds: A review. The Natural Products Journal, 9, 86–97.
  • Parrinello, M., & Rahman, A. (1981). Polymorphic transitions in single crystals: A new molecular dynamics method. Journal of Applied Physics, 52(12), 7182–7190. ', https://doi.org/10.1063/1.328693
  • Parvez, M. K., Tabish Rehman, M., Alam, P., Al-Dosari, M. S., Alqasoumi, S. I., & Alajmi, M. F. (2019). Plant-derived antiviral drugs as novel hepatitis B virus inhibitors: Cell culture and molecular docking study. Saudi Pharmaceutical Journal: SPJ: The Official Publication of the Saudi Pharmaceutical Society, 27(3), 389–400. https://doi.org/10.1016/j.jsps.2018.12.008
  • Patel, K., Gadewar, M., Tahilyani, V., & Patel, D. K. (2013). A review on pharmacological and analytical aspects of diosmetin: A concise report. Chinese Journal of Integrative Medicine, 19(10), 792–800. https://doi.org/10.1007/s11655-013-1595-3
  • Patra, J. K., (2011). Metabolic diversity and bioactivity screening of mangrove plants: A review. Acta Physiologiae Plantarum, 33(4), 1051–1061. H. N. & Thatoi, and https://doi.org/10.1007/s11738-010-0667-7
  • Pillaiyar, T., Manickam, M., Namasivayam, V., Hayashi, Y., & Jung, S. H. (2016). An overview of severe acute respiratory syndrome-coronavirus (SARS-CoV) 3CL protease inhibitors: peptidomimetics and small molecule chemotherapy. Journal of Medicinal Chemistry, 59(14), 6595–6628. https://doi.org/10.1021/acs.jmedchem.5b01461
  • Pol-Fachin, L., Fernandes, C. L., & Verli, H. (2009). GROMOS96 43a1 performance on the characterization of glycoprotein conformational ensembles through molecular dynamics simulations. Carbohydrate Research, 344(4), 491–500. https://doi.org/10.1016/j.carres.2008.12.025
  • Premanathan, M., Nakashima, H., Kathiresan, K., Rajendran, N., & Yamamoto, N. (1996). In vitro anti human immunodeficiency virus activity of mangrove plants. The Indian Journal of Medical Research, 103, 278–281.
  • Quan, M., Li, Q., Zhao, P., & Tian, C. (2018). Chemical composition and hepatoprotective effect of free phenolic extract from barley during malting process. Scientific Reports, 8(1), 4460. https://doi.org/10.1038/s41598-018-22808-6
  • Rakshit, G., Dagur, P., Satpathy, S., Patra, A., Jain, A., & Ghosh, M. (2021). Flavonoids as potential therapeutics against novel coronavirus disease-2019 (nCOVID-19). Journal of Biomolecular Structure and Dynamics, 1–13. Epub ahead of print. https://doi.org/10.1080/07391102.2021.1892529.
  • Ren, W., Qiao, Z., Wang, H., Zhu, L., & Zhang, L. (2003). Flavonoids: Promising anticancer agents. Medicinal Research Reviews, 23(4), 519–534. https://doi.org/10.1002/med.10033
  • Russo, M., Moccia, S., Spagnuolo, C., Tedesco, I., & Russo, G. L. (2020). Roles of flavonoids against coronavirus infection. Chemico-Biological Interactions, 328, 109211. https://doi.org/10.1016/j.cbi.2020.109211
  • Ryle, P. R., Chakraborty, J., & Thomson, A. D. (1983). Biochemical mode of action of a hepatoprotective drug: Observations on (+)-catechin. Pharmacology, Biochemistry, and Behavior, 18 Suppl 1(Suppl 1), 473–478.
  • Sachithanandam, V., Lalitha, P., Parthiban, A., Muthukumaran, J., Jain, M., Misra, R., Mageswaran, T., Sridhar, R., Purvaja, R., & Ramesh, R. (2021). A comprehensive in silico and in vitro studies on quinizarin: A promising phytochemical derived from Rhizophora mucronata Lam. Journal of Biomolecular Structure and Dynamics, 1–12.
  • Sachithanandam, V., Parthiban, A., Lalitha, P., Muthukumaran, J., Jain, M., Elumalai, D., Jayabal, K., Sridhar, R., Ramachandran, P., & Ramachandran, R. (2020). Biological evaluation of gallic acid and quercetin derived from Ceriops tagal: Insights from extensive in vitro and in silico studies. Journal of Biomolecular Structure and Dynamics, 1–13. Epub ahead of print. https://doi.org/10.1080/07391102.2020.1828173
  • Schuttelkopf, A. W., & van Aalten, D. M. F. (2004). PRODRG: A tool for high-throughput crystallography of protein-ligand complexes. Acta Crystallographica Section D Biological Crystallography, 60(8), 1355–1363. https://doi.org/10.1107/S0907444904011679
  • Serafini, M., Peluso, I., & Anna, R. (2010). Flavonoids as anti-inflammatory agents. Proceedings of the Nutrition Society, 69: 273–-278.
  • Singh, E., Jabeer Khan, R., Kumar Jha, R., Muluneh Amera, G., Jain, M., Singh, R. P., Muthukumaran, J., & Singh, A. K. (n.d.). Ligand-based approaches for the development of drugs against SARS-CoV-2. Springer US.
  • Sisir, N., Mohit, K., Mridula, S., & Kumar, S. A. (2021). The antiviral and antimalarial drug repurposing in quest of chemotherapeutics to combat COVID-19 utilizing structure-based molecular docking. Combinatorial Chemistry & High Throughput Screening, 24, 1055–1068.
  • Suganuma, M., Saha, A., & Fujiki, H. (2011). New cancer treatment strategy using combination of green tea catechins and anticancer drugs. Cancer Science, 102(2), 317–323. https://doi.org/10.1111/j.1349-7006.2010.01805.x
  • Takemura, H., Uchiyama, H., Ohura, T., Sakakibara, H., Kuruto, R., Amagai, T., & Shimoi, K. (2010). A methoxyflavonoid, chrysoeriol, selectively inhibits the formation of a carcinogenic estrogen metabolite in MCF-7 breast cancer cells. The Journal of Steroid Biochemistry and Molecular Biology, 118(1–2), 70–76. https://doi.org/10.1016/j.jsbmb.2009.10.002
  • Thiel, V., Herold, J., Schelle, B., & Siddell, S. G. (2001). Viral replicase gene products suffice for coronavirus discontinuous transcription. Journal of Virology, 75(14), 6676–6681. https://doi.org/10.1128/JVI.75.14.6676-6681.2001
  • Trbovic, N., Kim, B., Friesner, R. A., & Palmer, A. G. (2008). Structural analysis of protein dynamics by MD simulations and NMR spin-relaxation. Proteins, 71(2), 684–694. https://doi.org/10.1002/prot.21750
  • Trott, O., & Olson, A. J. (2010). AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry, 31(2), 455–461. https://doi.org/10.1002/jcc.21334
  • Van Der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A. E., & Berendsen, H. J. C. (2005). GROMACS: Fast, flexible, and free. Journal of Computational Chemistry, 26(16), 1701–1718. https://doi.org/10.1002/jcc.20291
  • Vasanth Raj, P., Nitesh, K., Sagar Gang, S., Hitesh Jagani, V., Raghu Chandrashekhar, H., Venkata Rao, J., Mallikarjuna Rao, C., & Udupa, N. (2010). Protective role of catechin on d-galactosamine induced hepatotoxicity through a p53 dependent pathway. Indian Journal of Clinical Biochemistry: IJCB, 25(4), 349–356. https://doi.org/10.1007/s12291-010-0073-3
  • Vellingiri, B., Jayaramayya, K., Iyer, M., Narayanasamy, A., Govindasamy, V., Giridharan, B., Ganesan, S., Venugopal, A., Venkatesan, D., Ganesan, H., Rajagopalan, K., Rahman, P., Cho, S. G., Kumar, N. S., & Subramaniam, M. D. (2020). COVID-19: A promising cure for the global panic. The Science of the Total Environment, 725, 138277. https://doi.org/10.1016/j.scitotenv.2020.138277
  • Wang, H., He, S., Deng, W., Zhang, Y., Li, G., Sun, J., Zhao, W., Guo, Y., Yin, Z., Li, D., & Shang, L. (2020). Comprehensive insights into the catalytic mechanism of middle east respiratory syndrome 3C-like protease and severe acute respiratory syndrome 3C-like protease. ACS Catalysis, 10, 5871–5890. https://doi.org/10.1021/acscatal.0c00110
  • Wang, Y., Zhang, D., Du, G., Du, R., Zhao, J., Jin, Y., Fu, S., Gao, L., Cheng, Z., Lu, Q., Hu, Y., Luo, G., Wang, K., Lu, Y., Li, H., Wang, S., Ruan, S., Yang, C., Mei, C., Wang, Y., Ding, D., Wu, F., Tang, X., Ye, X., Ye, Y., Liu, B., Yang, J., Yin, W., Wang, A., Fan, G., Zhou, F., Liu, Z., Gu, X., Xu, J., Shang, L., Zhang, Y., Cao, L., Guo, T., Wan, Y., Qin, H., Jiang, Y., Jaki, T., Hayden, F. G., Horby, P. W., Cao, B., & Wang, C. (2020). Remdesivir in adults with severe COVID-19: A randomised, double-blind, placebo-controlled, multicentre trial. The Lancet, 395(10236), 1569–1578. https://doi.org/10.1016/S0140-6736(20)31022-9
  • World Health Organization. (2019). MERS monthly summary, November 2019. https://www.who.int/emergencies/mers-cov/en/.
  • World Health Organization. (2020). WHO COVID-19 dashboard. https://covid19.who.int/.
  • Xue, J., Huang, X., & Zhu, Y. (2019). Using molecular dynamics simulations to evaluate active designs of cephradine hydrolase by molecular mechanics/Poisson–Boltzmann surface area and molecular mechanics/generalized Born surface area methods. RSC Advances, 9(24), 13868–13877. https://doi.org/10.1039/C9RA02406A
  • Yang, H., Yang, M., Ding, Y., Liu, Y., Lou, Z., Zhou, Z., Sun, L., Mo, L., Ye, S., Pang, H., Gao, G. F., Anand, K., Bartlam, M., Hilgenfeld, R., & Rao, Z. (2003). The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor. Proceedings of the National Academy of Sciences of the United States of America, 100(23), 13190–13195. https://doi.org/10.1073/pnas.1835675100
  • Yi, L., Li, Z., Yuan, K., Qu, X., Chen, J., Wang, G., Zhang, H., Luo, H., Zhu, L., Jiang, P., Chen, L., Shen, Y., Luo, M., Zuo, G., Hu, J., Duan, D., Nie, Y., Shi, X., Wang, W., Xu, Y. … (2004). Small molecules blocking the entry of severe acute respiratory syndrome coronavirus into host cells. Journal of Virology, 78(20), 11334–11339. https://doi.org/10.1128/JVI.78.20.11334-11339.2004
  • Zakaryan, H., Arabyan, E., Oo, A., & Zandi, K. (2017). Flavonoids: Promising natural compounds against viral infections. Archives of Virology, 162(9), 2539–2551. https://doi.org/10.1007/s00705-017-3417-y
  • Zhang, Y., Chen, A. Y., Li, M., Chen, C., & Yao, Q. (2008). Ginkgo biloba extract kaempferol inhibits cell proliferation and induces apoptosis in pancreatic cancer cells. Journal of Surgical Research, 148(1), 17–23. https://doi.org/10.1016/j.jss.2008.02.036
  • Zhang, Q., Satyanandamurty, T., Shen, L., & Wu, J. (2017). Krishnolides A-D: New 2-ketokhayanolides from the Krishna Mangrove, Xylocarpus moluccensis. Marine Drugs, 15(11), 333. https://doi.org/10.3390/md15110333
  • Zhu, N., Zhang, D., Wang, W., Li, X., Yang, B., Song, J., Zhao, X., Huang, B., Shi, W., Lu, R., Niu, P., Zhan, F., Ma, X., Wang, D., Xu, W., Wu, G., Gao, G. F., & Tan, W. (2020). A novel coronavirus from patients with pneumonia in China, 2019. The New England Journal of Medicine, 382(8), 727–733. https://doi.org/10.1056/NEJMoa2001017
  • Ziebuhr, J., Snijder, E. J., & Gorbalenya, A. E. (2000). Virus-encoded proteinases and proteolytic processing in the Nidovirales. The Journal of General Virology, 81(Pt 4), 853–879. https://doi.org/10.1099/0022-1317-81-4-853

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