Identification of potential inhibitors of three key enzymes of SARS-CoV2 using computational approach

[1]  F. Burkle Ahmadreza Djalali, MD, PhD is Dying , 2020, Prehospital and Disaster Medicine.

[2]  M. U. Mirza,et al.  Structural elucidation of SARS-CoV-2 vital proteins: Computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase , 2020, Journal of Pharmaceutical Analysis.

[3]  Junmei Wang,et al.  Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study , 2020, Journal of chemical information and modeling.

[4]  M. Michael Gromiha,et al.  Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19 , 2020, Journal of biomolecular structure & dynamics.

[5]  Yixiang Zheng,et al.  Efficacy and safety of direct acting antiviral regimens for hepatitis C virus and human immunodeficiency virus co‐infection: systematic review and network meta‐analysis , 2020, Journal of gastroenterology and hepatology.

[6]  Eli P. Fenichel,et al.  Impact of school closures for COVID-19 on the US health-care workforce and net mortality: a modelling study , 2020, The Lancet Public Health.

[7]  D. Jans,et al.  The FDA-approved drug ivermectin inhibits the replication of SARS-CoV-2 in vitro , 2020, Antiviral Research.

[8]  F. Burkle Declining Public Health Protections within Autocratic Regimes: Impact on Global Public Health Security, Infectious Disease Outbreaks, Epidemics, and Pandemics , 2020, Prehospital and Disaster Medicine.

[9]  Krystal L. Matthews,et al.  FDA approved drugs with broad anti-coronaviral activity inhibit SARS-CoV-2 in vitro , 2020, bioRxiv.

[10]  T. Efferth,et al.  Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning , 2020, Computers in Biology and Medicine.

[11]  R. Hilgenfeld,et al.  Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors , 2020, Science.

[12]  N. Bashir,et al.  COVID-19 infection: Origin, transmission, and characteristics of human coronaviruses , 2020, Journal of Advanced Research.

[13]  M. U. Mirza,et al.  Structural Elucidation of SARS-CoV-2 Vital Proteins: Computational Methods Reveal Potential Drug Candidates Against Main Protease, Nsp12 RNA-dependent RNA Polymerase and Nsp13 Helicase , 2020 .

[14]  G. Herrler,et al.  SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor , 2020, Cell.

[15]  A. Elfiky,et al.  Anti-HCV, nucleotide inhibitors, repurposing against COVID-19 , 2020, Life Sciences.

[16]  Hualiang Jiang,et al.  Structure of Mpro from COVID-19 virus and discovery of its inhibitors , 2020, bioRxiv.

[17]  Jianjun Gao,et al.  Breakthrough: Chloroquine phosphate has shown apparent efficacy in treatment of COVID-19 associated pneumonia in clinical studies. , 2020, Bioscience trends.

[18]  B. Graham,et al.  Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation , 2020, Science.

[19]  Zhènglì Shí,et al.  The crystal structure of COVID-19 main protease in complex with an inhibitor N3 , 2020 .

[20]  Wu Zhong,et al.  Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro , 2020, Cell Research.

[21]  E. Holmes,et al.  A new coronavirus associated with human respiratory disease in China , 2020, Nature.

[22]  E. Holmes,et al.  Genomic characterisation and epidemiology of 2019 novel coronavirus: implications for virus origins and receptor binding , 2020, The Lancet.

[23]  Ralph S. Baric,et al.  Receptor Recognition by the Novel Coronavirus from Wuhan: an Analysis Based on Decade-Long Structural Studies of SARS Coronavirus , 2020, Journal of Virology.

[24]  Z. Rao,et al.  Delicate structural coordination of the Severe Acute Respiratory Syndrome coronavirus Nsp13 upon ATP hydrolysis , 2019, Nucleic acids research.

[25]  Muhammad Farhan Khalid,et al.  Evolution of efficacious pangenotypic hepatitis C virus therapies , 2018, Medicinal research reviews.

[26]  Jaw-Town Lin,et al.  Systematic review and network meta‐analysis: Comparative effectiveness of therapies for second‐line Helicobacter pylori eradication , 2018, Journal of gastroenterology and hepatology.

[27]  A. Qadir,et al.  Potential targets for therapeutic intervention and structure based vaccine design against Zika virus. , 2018, European journal of medicinal chemistry.

[28]  Torsten Schwede,et al.  SWISS-MODEL: homology modelling of protein structures and complexes , 2018, Nucleic Acids Res..

[29]  A. Pár,et al.  A hepatitis C-vírus (HCV) három évtizede a felfedezéstől a globális elimináció lehetőségéig: a transzlációs kutatás sikere , 2018 .

[30]  A. Ganesan,et al.  Applications of computer-aided approaches in the development of hepatitis C antiviral agents , 2017, Expert opinion on drug discovery.

[31]  Sumudu P Leelananda,et al.  Computational methods in drug discovery , 2016, Beilstein journal of organic chemistry.

[32]  J. Ziebuhr,et al.  The Nonstructural Proteins Directing Coronavirus RNA Synthesis and Processing , 2016, Advances in Virus Research.

[33]  D. Bonnet,et al.  Grazoprevir + elbasvir for the treatment of hepatitis C virus infection , 2016, Expert opinion on pharmacotherapy.

[34]  Y. Hayashi,et al.  An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy , 2016, Journal of medicinal chemistry.

[35]  C. Schiffer,et al.  Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172. , 2016, ACS chemical biology.

[36]  John J. Irwin,et al.  ZINC 15 – Ligand Discovery for Everyone , 2015, J. Chem. Inf. Model..

[37]  Xin Gao,et al.  An integrated structure- and system-based framework to identify new targets of metabolites and known drugs , 2015, Bioinform..

[38]  V. Auwärter,et al.  Characterization of the four designer benzodiazepines clonazolam, deschloroetizolam, flubromazolam, and meclonazepam, and identification of their in vitro metabolites , 2015, Forensic Toxicology.

[39]  Pierre Tufféry,et al.  MTiOpenScreen: a web server for structure-based virtual screening , 2015, Nucleic Acids Res..

[40]  Hong Cao,et al.  The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors , 2012, PLoS pathogens.

[41]  Eric J. Snijder,et al.  The SARS-coronavirus nsp7+nsp8 complex is a unique multimeric RNA polymerase capable of both de novo initiation and primer extension , 2011, Nucleic acids research.

[42]  Roman A. Laskowski,et al.  LigPlot+: Multiple Ligand-Protein Interaction Diagrams for Drug Discovery , 2011, J. Chem. Inf. Model..

[43]  David S. Goodsell,et al.  AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..

[44]  A. Olson,et al.  AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..

[45]  J. Herrstedt,et al.  Casopitant: a novel NK1-receptor antagonist in the prevention of chemotherapy-induced nausea and vomiting , 2009, Therapeutics and clinical risk management.

[46]  Z. Rao,et al.  Structures of Two Coronavirus Main Proteases: Implications for Substrate Binding and Antiviral Drug Design , 2007, Journal of Virology.

[47]  A. Mesecar,et al.  Evaluating the 3C-like protease activity of SARS-Coronavirus: Recommendations for standardized assays for drug discovery , 2007, Virus Research.

[48]  D. Wishart,et al.  DrugBank: a comprehensive resource for in silico drug discovery and exploration , 2005, Nucleic Acids Res..

[49]  J. Thornton,et al.  PROCHECK: a program to check the stereochemical quality of protein structures , 1993 .

[50]  L. Kunkel [Treatment of childlike epilepsy with bagrosin, or bagrosin sodium]. , 1956, Die Medizinische.

[51]  R. Nitz,et al.  [Chemistry and anticonvulsive effect of new hydantoin derivatives]. , 1955, Arzneimittel-Forschung.

[52]  Anti-HCV , 2019, Springer Reference Medizin.

[53]  Thierry Langer,et al.  The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design. , 2019, Progress in the chemistry of organic natural products.

[54]  A. Pár,et al.  [Three decades of the hepatitis C virus from the discovery to the potential global elimination: the success of translational researches]. , 2018, Orvosi hetilap.

[55]  John Karanicolas,et al.  Computational Screening and Design for Compounds that Disrupt Protein-protein Interactions. , 2017, Current topics in medicinal chemistry.

[56]  A. J. L. Alves da Cunha,et al.  Amantadine and rimantadine for influenza A in children and the elderly. , 2012, The Cochrane database of systematic reviews.

[57]  Current status of amantadine and rimantadine as anti-influenza-A agents: memorandum from a WHO meeting. , 1985, Bulletin of the World Health Organization.