Molecular dynamics analysis of phytochemicals from Ageratina adenophora against COVID-19 main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE2)

André, 2019, Action of euptox A from Ageratina adenophora juice on human cell lines: a top- down study using FTIR spectroscopy and protein profiling, Toxicol. Vitro, 57, 217, 10.1016/j.tiv.2019.03.012 Berman, 2000, The protein data bank, Nucleic Acids Res., 28, 235, 10.1093/nar/28.1.235 Bhosale, 2012, Effect of aqueous extracts of Achyranthes aspera Linn. on experimental animal model for inflammation, Ancient Sci. Life, 31, 202, 10.4103/0257-7941.107362 Bostanciklioglu, 2020, Severe acute respiratory syndrome coronavirus 2 is penetrating to dementia research, Curr. Neurovascular Res., 1 Brockmeier, 2002, Experimental airborne transmission of porcine reproductive and respiratory syndrome virus and Bordetella bronchiseptica, Vet. Microbiol., 89, 267, 10.1016/S0378-1135(02)00204-3 Chen, 2020, From SARS-CoV to 2019-nCoV outbreak: similarities in the early epidemics and prediction of future trends, Chinese Med J, 133, 1112, 10.1097/CM9.0000000000000776 Cousins, 2005, ChemDraw ultra 9.0. CambridgeSoft, 100 CambridgePark drive, J. Am. Chem. Soc., 127, 4115, 10.1021/ja0410237 Cowley, 2000, Gill-associated virus of Penaeus monodon prawns: an invertebrate virus with ORF1a and ORF1b genes related to arteri-and coronaviruses, J. Gen. Virol., 81, 1473, 10.1099/0022-1317-81-6-1473 He, 2008, Cadinane sesquiterpenes from the leaves of Eupatorium adenophorum, J. Nat. Prod., 71, 1485, 10.1021/np800242w Jin, 2014, Antiviral activity of Eupatorium adenophorum leaf extract against tobacco mosaic virus, Crop Protect., 60, 28, 10.1016/j.cropro.2014.02.008 Kirchdoerfer, 2019, Structure of the SARS-CoV nsp12 polymerase bound to nsp7 and nsp8 co-factors, Nat. Commun., 10, 1, 10.1038/s41467-019-10280-3 Kjær, 2018, Modifications to the foot-and-mouth disease virus 2A peptide: influence on polyprotein processing and virus replication, J. Virol., 92, 10.1128/JVI.02218-17 Lu, 2020, Potential therapeutic agents against COVID-19: what we know so far, J. Chin. Med. Assoc., 1–3 Ma, 2015, Chemistry, pharmacological activities and analysis of Ageratina adenophora, Asian J. Chem., 27, 4311, 10.14233/ajchem.2015.19225 Magrone, 2020, Focus on receptors for coronaviruses with special reference to angiotensin-converting enzyme 2 as a potential drug target-a perspective. Endocrine, Metabolic & Immune Disorders-Drug Targets (Formerly Current Drug Targets-Immune, Endocrine & Metabolic Disorders), 20, 807 Malik, 2020, Properties of coronavirus and SARS-CoV-2, Malays. J. Pathol., 42, 3 NCT04382391 Neupane, 2020, Off label medication to combat COVID-19: review Results to Date, Bentham Sci Coronaviruses, 1, 1 O'Boyle, 2011, Open Babel: an open chemical toolbox, J. Cheminf., 3, 33, 10.1186/1758-2946-3-33 Pathak, 2020, Polyphenolic rich extract of Oroxylum indicum alleviate β-glucuronidase activity via down-regulate oxidative stress: experimental and computational studies, Biocatalysis and Agricultural Biotechnology, 29, 101804, 10.1016/j.bcab.2020.101804 Poudel, 2020, 11, 2510 Robb, 2009, NS2/NEP protein regulates transcription and replication of the influenza virus RNA genome, J. Gen. Virol., 90, 1398, 10.1099/vir.0.009639-0 Sahai, 2020, Anticoagulants in COVID-19 therapy: an evidence-based review, Int. J. Pharmaceut. Sci. Rev. Res., 63, 191 Tian, 2020, An investigation of transmission control measures during the first 50 days of the COVID-19 epidemic in China, Science, 368, 638, 10.1126/science.abb6105 Tskhay, 2020, COVID-19 pandemic: is chronic inflammation a major cause of death?, medRxiv, 1 Wan, 2020, Receptor recognition by the novel coronavirus from wuhan: an analysis based on decade-long structural studies of SARS coronavirus, J. Virol., 94, 1, 10.1128/JVI.00127-20 Weiss Susan, 2005, Coronavirus pathogenesis and the emerging pathogen severe acute respiratory syndrome coronavirus/susan R. Weiss, sonia navas-martin, Microbiol. Mol. Biol. Rev., 69, 635, 10.1128/MMBR.69.4.635-664.2005 World Health Organization, 2020, 27 Worldometers Wu, 2020, An update on current therapeutic drugs treating COVID-19, Current Pharmacology Reports, 1 Yang, 2003, The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor, Proc. Natl. Acad. Sci. Unit. States Am., 100, 13190, 10.1073/pnas.1835675100 Zhu, 2007, Predicting the spatial distribution of an invasive plant species (Eupatorium adenophorum) in China, Landsc. Ecol., 22, 1143, 10.1007/s10980-007-9096-4 Zoete, 2016, Swiss similarity: a web tool for low to ultra high throughput ligand-based virtual screening, J. Chem. Inf. Model., 56, 1399, 10.1021/acs.jcim.6b00174