Unraveling the binding mechanism of the active form of Remdesivir to RdRp of SARS-CoV-2 and designing new potential analogues: Insights from molecular dynamics simulations.

Arba, Muhammad; Paradis, Nicholas; Wahyudi, Setyanto T; Brunt, Dylan J; Hausman, Katherine R; Lakernick, Phillip M; Singh, Mursalin; Wu, Chun

Arba, Muhammad; Paradis, Nicholas; Wahyudi, Setyanto T; Brunt, Dylan J; Hausman, Katherine R; Lakernick, Phillip M; Singh, Mursalin; Wu, Chun.

Afiliação

Arba M; Faculty of Pharmacy, Universitas Halu Oleo, Kendari 93232, Indonesia.
Paradis N; Department of Molecular & Cellular Biosciences, College of Science and Mathematics, Rowan University, Glassboro, NJ 08028, United States.
Wahyudi ST; Department of Physics, Faculty of Mathematic and Natural Sciences, IPB University, Bogor 16680, Indonesia.
Brunt DJ; Department of Molecular & Cellular Biosciences, College of Science and Mathematics, Rowan University, Glassboro, NJ 08028, United States.
Hausman KR; Department of Molecular & Cellular Biosciences, College of Science and Mathematics, Rowan University, Glassboro, NJ 08028, United States.
Lakernick PM; Department of Molecular & Cellular Biosciences, College of Science and Mathematics, Rowan University, Glassboro, NJ 08028, United States.
Singh M; Department of Molecular & Cellular Biosciences, College of Science and Mathematics, Rowan University, Glassboro, NJ 08028, United States.
Wu C; Department of Molecular & Cellular Biosciences, College of Science and Mathematics, Rowan University, Glassboro, NJ 08028, United States.

Chem Phys Lett ; 799: 139638, 2022 Jul 16.

Article em En | MEDLINE | ID: mdl-35475235