Molecular Docking Identification for the efficacy of Some Zinc Complexes with Chloroquine and Hydroxychloroquine against Main Protease of COVID-19

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(1)", "journal-title": "Parasitol. Res.", "key": "10.1016/j.molstruc.2021.129979_bib0002", "volume": "111", "year": "2012" }, { "DOI": "10.4161/auto.24921", "article-title": "Dual inhibition of autophagy and the AKT pathway in prostate cancer", "author": "Lamoureux", "doi-asserted-by": "crossref", "first-page": "1119", "issue": "Jul. (7)", "journal-title": "Autophagy", "key": "10.1016/j.molstruc.2021.129979_bib0003", "volume": "9", "year": "2013" }, { "DOI": "10.1016/j.celrep.2016.12.051", "article-title": "Chloroquine-inducible par-4 secretion is essential for tumor cell apoptosis and inhibition of metastasis", "author": "Burikhanov", "doi-asserted-by": "crossref", "first-page": "508", "issue": "Jan. (2)", "journal-title": "Cell Rep.", "key": "10.1016/j.molstruc.2021.129979_bib0004", "volume": "18", "year": "2017" }, { "DOI": "10.1371/journal.pone.0048264", "article-title": "Autophagy inhibitor chloroquine enhanced the cell death inducing effect of the flavonoid luteolin in metastatic squamous cell carcinoma cells", "author": "Verschooten", "doi-asserted-by": "crossref", "first-page": "e48264", "issue": "Oct. (10)", "journal-title": "PLoS ONE", "key": "10.1016/j.molstruc.2021.129979_bib0005", "volume": "7", "year": "2012" }, { "DOI": "10.1186/s13054-020-02932-4", "article-title": "Chloroquine for COVID-19: rationale, facts, hopes", "author": "Cortegiani", "doi-asserted-by": "crossref", "first-page": "210", "issue": "Dec. (1)", "journal-title": "Crit. Care", "key": "10.1016/j.molstruc.2021.129979_bib0006", "volume": "24", "year": "2020" }, { "DOI": "10.1016/j.tmaid.2020.101735", "article-title": "Therapeutic use of chloroquine and hydroxychloroquine in COVID-19 and other viral infections: a narrative review", "author": "Hashem", "doi-asserted-by": "crossref", "journal-title": "Travel Med. Infect. Dis.", "key": "10.1016/j.molstruc.2021.129979_bib0007", "volume": "35", "year": "2020" }, { "article-title": "Chloroquine as a potential treatment and prevention measure for the 2019 novel coronavirus: a review", "author": "Kearney", "journal-title": "Med. Pharmacol.", "key": "10.1016/j.molstruc.2021.129979_bib0008", "year": "2020" }, { "DOI": "10.9734/jpri/2020/v32i830468", "article-title": "Optimizing the use of hydroxychloroquine in the management of COVID-19 given its pharmacological profile", "author": "Ali", "doi-asserted-by": "crossref", "first-page": "29", "journal-title": "J. Pharm. Res. Int.", "key": "10.1016/j.molstruc.2021.129979_bib0009", "year": "2020" }, { "DOI": "10.1056/NEJMoa2012410", "article-title": "Observational study of hydroxychloroquine in hospitalized patients with COVID-19", "author": "Geleris", "doi-asserted-by": "crossref", "first-page": "2411", "issue": "Jun. (25)", "journal-title": "N. Engl. J. Med.", "key": "10.1016/j.molstruc.2021.129979_bib0010", "volume": "382", "year": "2020" }, { "DOI": "10.1093/jac/dkaa114", "article-title": "COVID-19: a recommendation to examine the effect of hydroxychloroquine in preventing infection and progression", "author": "Zhou", "doi-asserted-by": "crossref", "first-page": "1667", "issue": "Jul. (7)", "journal-title": "J. Antimicrob. Chemother.", "key": "10.1016/j.molstruc.2021.129979_bib0011", "volume": "75", "year": "2020" }, { "DOI": "10.1101/2020.04.16.20068205", "doi-asserted-by": "crossref", "key": "10.1016/j.molstruc.2021.129979_bib0012", "unstructured": "U. D. Suranagi, H. S. Rehan, and N. Goyal, “Hydroxychloroquine for the management of COVID-19: Hope or Hype? A Systematic review of the current evidence,” p. 31, Apr.2020, doi: 10.1101/2020.04.16.20068205." }, { "DOI": "10.1186/1475-2875-13-471", "article-title": "Metal-chloroquine derivatives as possible anti-malarial drugs: evaluation of anti-malarial activity and mode of action", "author": "Navarro", "doi-asserted-by": "crossref", "first-page": "471", "issue": "Dec. (1)", "journal-title": "Malar. J.", "key": "10.1016/j.molstruc.2021.129979_bib0013", "volume": "13", "year": "2014" }, { "DOI": "10.1016/j.bmcl.2013.05.041", "article-title": "Structural and some medicinal characteristics of the copper(II)–hydroxychloroquine complex", "author": "Manning", "doi-asserted-by": "crossref", "first-page": "4453", "issue": "Aug. (15)", "journal-title": "Bioorg. Med. Chem. Lett.", "key": "10.1016/j.molstruc.2021.129979_bib0014", "volume": "23", "year": "2013" }, { "article-title": "Hydroxychloroquine and azithromycin plus zinc vs hydroxychloroquine and azithromycin alone: outcomes in hospitalized COVID-19 patients", "author": "Carlucci", "journal-title": "medRxiv", "key": "10.1016/j.molstruc.2021.129979_bib0015", "year": "2020" }, { "key": "10.1016/j.molstruc.2021.129979_bib0016", "unstructured": "M. O. Shittu and O. I. Afolami, “Improving the efficacy of chloroquine and hydroxychloroquine against SARS-CoV-2 may require zinc additives - A better synergy for future COVID-19 clinical trials,” Le Infezioni in Medicina. 28 (2020) 192-197 Jun" }, { "DOI": "10.1016/j.mehy.2020.109815", "article-title": "Does zinc supplementation enhance the clinical efficacy of chloroquine/hydroxychloroquine to win today's battle against COVID-19?", "author": "Derwand", "doi-asserted-by": "crossref", "journal-title": "Med. Hypotheses", "key": "10.1016/j.molstruc.2021.129979_bib0017", "volume": "142", "year": "2020" }, { "DOI": "10.1016/j.sbi.2017.10.010", "article-title": "Protein structure-based drug design: from docking to molecular dynamics", "author": "Śledź", "doi-asserted-by": "crossref", "first-page": "93", "journal-title": "Curr. Opin. Struct. Biol.", "key": "10.1016/j.molstruc.2021.129979_bib0018", "volume": "48", "year": "2018" }, { "DOI": "10.1016/j.molstruc.2020.128595", "article-title": "Inhibitory activity of hydroxychloroquine on COVID-19 main protease: an insight from MD-simulation studies", "author": "Baildya", "doi-asserted-by": "crossref", "journal-title": "J. Mol. Struct.", "key": "10.1016/j.molstruc.2021.129979_bib0019", "volume": "1219", "year": "2020" }, { "DOI": "10.1016/j.clim.2020.108448", "article-title": "COVID-19: immunology and treatment options", "author": "Felsenstein", "doi-asserted-by": "crossref", "journal-title": "Clin. Immunol.", "key": "10.1016/j.molstruc.2021.129979_bib0020", "volume": "215", "year": "2020" }, { "DOI": "10.1016/j.jmii.2020.04.015", "article-title": "ACE2 receptor polymorphism: susceptibility to SARS-CoV-2, hypertension, multi-organ failure, and COVID-19 disease outcome", "author": "Devaux", "doi-asserted-by": "crossref", "first-page": "425", "issue": "Jun. (3)", "journal-title": "J. Microbiol. Immunol. Infect.", "key": "10.1016/j.molstruc.2021.129979_bib0021", "volume": "53", "year": "2020" }, { "DOI": "10.1007/s10787-015-0239-y", "article-title": "Therapy and pharmacological properties of hydroxychloroquine and chloroquine in treatment of systemic lupus erythematosus, rheumatoid arthritis and related diseases", "author": "Rainsford", "doi-asserted-by": "crossref", "first-page": "231", "issue": "Oct. (5)", "journal-title": "Inflammopharmacology", "key": "10.1016/j.molstruc.2021.129979_bib0022", "volume": "23", "year": "2015" }, { "DOI": "10.5114/reum.2018.76904", "article-title": "Antimalarials–are they effective and safe in rheumatic diseases?", "author": "Haładyj", "doi-asserted-by": "crossref", "first-page": "164", "issue": "3", "journal-title": "Reumatologia/Rheumatology", "key": "10.1016/j.molstruc.2021.129979_bib0023", "volume": "56", "year": "2018" }, { "article-title": "Process for the preparation of quinoline compounds containing amino groups with basic substituents in the 4-position", "author": "Andersag", "first-page": "692", "journal-title": "German Patent", "key": "10.1016/j.molstruc.2021.129979_bib0024", "volume": "683", "year": "1939" }, { "article-title": "Chemistry of clinically active anti-inflammatory compounds", "author": "Evans", "first-page": "193", "key": "10.1016/j.molstruc.2021.129979_bib0025", "series-title": "Chemistry of clinically active anti-inflammatory compounds. In: Williamson WRN (ed) Antiinflammatory compounds", "year": "1987" }, { "DOI": "10.1046/j.1365-2125.2000.00197.x", "article-title": "Influence of hydroxychloroquine on the bioavailability of oral metoprolol", "author": "Somer", "doi-asserted-by": "crossref", "first-page": "549", "journal-title": "Br. J. Clin. Pharmacol.", "key": "10.1016/j.molstruc.2021.129979_bib0026", "volume": "49", "year": "2005" }, { "DOI": "10.1007/s10870-007-9236-3", "article-title": "Synthesis, characterization and crystal structure of a polymeric zinc(II) complex containing the antimalarial quinine as ligand", "author": "Obaleye", "doi-asserted-by": "crossref", "first-page": "707", "issue": "Sep. (10)", "journal-title": "J. Chem. Crystallogr.", "key": "10.1016/j.molstruc.2021.129979_bib0027", "volume": "37", "year": "2007" }, { "DOI": "10.1016/j.jinorgbio.2005.05.002", "article-title": "Synthesis and characterization of new copper– and zinc–chloroquine complexes and their activities on respiratory burst of polymorphonuclear leukocytes", "author": "Navarro", "doi-asserted-by": "crossref", "first-page": "1630", "issue": "Aug. (8)", "journal-title": "J. Inorg. Biochem.", "key": "10.1016/j.molstruc.2021.129979_bib0028", "volume": "99", "year": "2005" }, { "article-title": "Lopinavir; a potent drug against coronavirus infection: insight from molecular docking study", "author": "Dayer", "issue": "Sep. (4)", "journal-title": "Arch. Clin. Infect. Dis.", "key": "10.1016/j.molstruc.2021.129979_bib0029", "volume": "12", "year": "2017" }, { "DOI": "10.1038/s41392-020-0178-y", "article-title": "Designing of improved drugs for COVID-19: crystal structure of SARS-CoV-2 main protease Mpro", "author": "Mengist", "doi-asserted-by": "crossref", "first-page": "67", "issue": "Dec. (1)", "journal-title": "Signal Transduct. Target. Ther.", "key": "10.1016/j.molstruc.2021.129979_bib0030", "volume": "5", "year": "2020" }, { "DOI": "10.1002/jcc.21256", "article-title": "AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility", "author": "Morris", "doi-asserted-by": "crossref", "first-page": "2785", "issue": "Dec. (16)", "journal-title": "J. Comput. Chem.", "key": "10.1016/j.molstruc.2021.129979_bib0031", "volume": "30", "year": "2009" }, { "key": "10.1016/j.molstruc.2021.129979_bib0032", "series-title": "Discovery Studio Modelling Environment, Release 2017", "year": "2017" }, { "DOI": "10.1002/jcc.20289", "article-title": "Scalable molecular dynamics with NAMD", "author": "Phillips", "doi-asserted-by": "crossref", "first-page": "1781", "issue": "16", "journal-title": "J. Comput. Chem.", "key": "10.1016/j.molstruc.2021.129979_bib0033", "volume": "26", "year": "2005" }, { "DOI": "10.1021/acs.jctc.5b00935", "article-title": "CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM simulations using the CHARMM36 additive force field", "author": "Lee", "doi-asserted-by": "crossref", "first-page": "405", "issue": "Jan. (1)", "journal-title": "J. Chem. Theory Comput.", "key": "10.1016/j.molstruc.2021.129979_bib0034", "volume": "12", "year": "2016" }, { "DOI": "10.1016/0263-7855(96)00018-5", "article-title": "VMD: visual molecular dynamics", "author": "Humphrey", "doi-asserted-by": "crossref", "first-page": "33", "issue": "Feb. (1)", "journal-title": "J. Mol. Graph.", "key": "10.1016/j.molstruc.2021.129979_bib0035", "volume": "14", "year": "1996" }, { "DOI": "10.1021/jm9006966", "article-title": "Automated docking screens: a feasibility study", "author": "Irwin", "doi-asserted-by": "crossref", "first-page": "5712", "issue": "Sep. (18)", "journal-title": "J. Med. Chem.", "key": "10.1016/j.molstruc.2021.129979_bib0036", "volume": "52", "year": "2009" }, { "DOI": "10.3390/molecules23081899", "article-title": "Binding affinity via docking: fact and fiction", "author": "Pantsar", "doi-asserted-by": "crossref", "first-page": "1899", "issue": "Jul. (8)", "journal-title": "Molecules", "key": "10.1016/j.molstruc.2021.129979_bib0037", "volume": "23", "year": "2018" }, { "DOI": "10.14744/ejmo.2020.31503", "article-title": "The molecular docking study of potential drug candidates showing anti-COVID-19 activity by exploring of therapeutic targets of SARS-CoV-2", "author": "Cheke", "doi-asserted-by": "crossref", "journal-title": "EJMO", "key": "10.1016/j.molstruc.2021.129979_bib0038", "year": "2020" }, { "author": "George", "first-page": "191", "key": "10.1016/j.molstruc.2021.129979_bib0039", "series-title": "An Introduction to Hydrogen Bonding", "year": "1997" } ], "reference-count": 39, "references-count": 39, "relation": {}, "resource": { "primary": { "URL": "https://linkinghub.elsevier.com/retrieve/pii/S0022286021001101" } }, "score": 1, "short-title": [], "source": "Crossref", "subject": [], "subtitle": [], "title": "Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19", "type": "journal-article", "update-policy": "http://dx.doi.org/10.1016/elsevier_cm_policy", "volume": "1231" }