Drug repurposing for Mpox: Discovery of small molecules as potential inhibitors against DNA-dependent RNA polymerase using molecular modeling approach.

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作者： Mansi,Dutt ^[1] ; Anuj,Kumar ^[1] ; Madhusmita,Rout ^[2] ; Budheswar,Dehury ^[3] ; Gustavo,Martinez ^[3] ; Pacifique,Ndishimye ^[1] ; Alyson A,Kelvin ^[1] ; David J,Kelvin ^[4]

作者单位： Department of Microbiology and Immunology, Department of Paediatrics, IWK Health Center, Canadian Centre for Vaccinology (CCfV), Faculty of Medicine, Dalhousie University, Halifax, Canada. ^[1] European Virus Bioinformatics Center, Jena, Germany. ^[2] Bioinformatics Division, ICMR-Regional Medical Research Centre, Bhubaneswar, Odisha, India. ^[3] Vaccine and Infectious Disease Organization (VIDO), University of Saskatchewan, Saskatoon, Saskatchewan, Canada. ^[4] Department of Biochemistry, Microbiology, and Immunology, University of Saskatchewan, Saskatoon, Saskatchewan, Canada. ^[5]

关键词 DNA-dependent RNA polymerase (DdRp)Mpox virus homology modeling molecular dynamics simulations small molecules virtual screening

主题词人类(Humans);药物重新定位(Drug Repositioning);指导DNA的RNA聚合酶类(DNA-Directed RNA Polymerases);分子动力学模拟(Molecular Dynamics Simulation);抗病毒药(Antiviral Agents)

DOI 10.1002/jcb.30397

PMID 36946432

发布时间 2023-12-13

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