title: Quantitative structure-activity relationship and molecular docking revealed a potency of anti-hepatitis C virus drugs against human corona viruses.
abstract: A number of human coronaviruses (HCoVs) were reported in the last and present centuries. Some outbreaks of which (eg, SARS and MERS CoVs) caused the mortality of hundreds of people worldwide. The problem of finding a potent drug against HCoV strains lies in the inability of finding a drug that stops the viral replication through inhibiting its important proteins. In spite of its limited efficacy and potential side effects, Ribavirin is extensively used as a first choice against HCoVs. Therefore, scientists reverted towards the investigation of different drugs that can more specifically target proteins. In this study, four anti-HCV drugs (one approved by FDA and others under clinical trials) are tested against HCoV polymerases. Quantitative Structure-Activity Relationship (QSAR) and molecular docking are both used to compare the performance of the selected nucleotide inhibitors to their parent nucleotides and Ribavirin. Both QSAR and molecular docking showed that IDX-184 is superior compared to Ribavirin against MERS CoV, a result that was also reported for HCV. MK-0608 showed a performance that is comparable to Ribavirin. We strongly suggest an in vitro study on the potency of these two drugs against MERS CoV.
authors.affiliation: Faculty of Science, Department of Biophysics, Cairo University, Giza, Egypt.|The Abdus Salam International Center for Theoretical Physics ICTP, Trieste, Italy.
authors.forename: Abdo A
authors.initials: AA
authors.lastname: Elfiky
authors.affiliation: Faculty of Science, Department of Biophysics, Cairo University, Giza, Egypt.|National Museum of Egyptian Civilization (NMEC), Ain Elsira-Elfustat, Cairo, Egypt.
authors.forename: Samah M
authors.initials: SM
authors.lastname: Mahdy
authors.affiliation: Faculty of Science, Department of Biophysics, Cairo University, Giza, Egypt.
authors.forename: Wael M
authors.initials: WM
authors.lastname: Elshemey
mesh_terms: D000998:Antiviral Agents / Q000494:pharmacology*; D012321:DNA-Directed RNA Polymerases / Q000037:antagonists & inhibitors*; D004353:Drug Evaluation, Preclinical; D058492:Drug Repositioning; D062105:Molecular Docking Simulation; D021281:Quantitative Structure-Activity Relationship; D045473:Severe acute respiratory syndrome-related coronavirus / Q000187:drug effects* / Q000201:enzymology*
chemical_list: D000998:Antiviral Agents; D012321:DNA-Directed RNA Polymerases
keywords: HCV; QSAR; docking; human coronavirus; nucleotide inhibitor; polymerase