首页> PeerJ> Identification of 1H-purine-2,6-dione derivative as a potential SARS-CoV-2 main protease inhibitor: molecular docking, dynamic simulations, and energy calculations.

Identification of 1H-purine-2,6-dione derivative as a potential SARS-CoV-2 main protease inhibitor: molecular docking, dynamic simulations, and energy calculations.

导出 LinkOut

翻译打印收藏纠错

第一作者： Hossam,Nada

第一单位： BK21 FOUR Team and Integrated Research Institute for Drug Development, College of Pharmacy, Dongguk University-Seoul, Goyang, South Korea.;Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Badr University in Cairo, Cairo, Egypt.

作者： Hossam,Nada ^[1] ; Ahmed,Elkamhawy ^[2] ; Kyeong,Lee ^[3]

作者单位： BK21 FOUR Team and Integrated Research Institute for Drug Development, College of Pharmacy, Dongguk University-Seoul, Goyang, South Korea.;Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Badr University in Cairo, Cairo, Egypt. ^[1] BK21 FOUR Team and Integrated Research Institute for Drug Development, College of Pharmacy, Dongguk University-Seoul, Goyang, South Korea.;Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura, Egypt. ^[2] BK21 FOUR Team and Integrated Research Institute for Drug Development, College of Pharmacy, Dongguk University-Seoul, Goyang, South Korea. ^[3]

关键词 E-pharmacophore modeling Free energy calculations Molecular dynamics (MD) simulation SARS-Cov-2 Mpro Structure-based virtual screening (SBVS)

医学主题词抗病毒药(Antiviral Agents)

DOI 10.7717/peerj.14120

PMID 36225900

发布时间 2023-01-23

翻译满意度评价：

准确一般字义偏差语意偏离译文作用小提交