Naturally Occurring Plant-Based Anticancerous Candidates as Potential ERK2 Inhibitors: In-Silico Database Mining and Molecular Dynamics Simulations.

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作者： Mahmoud A A,Ibrahim ^[1] ; Sara S M,Ali ^[2] ; Alaa H M,Abdelrahman ^[2] ; Khlood A A,Abdeljawaad ^[2] ; Peter A,Sidhom ^[3] ; Shaban R M,Sayed ^[4] ; Mohamed A,El-Tayeb ^[4] ; Paul W,Paré ^[5] ; Mohamed-Elamir F,Hegazy ^[6]

作者单位： Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.;School of Health Sciences, Westville Campus, University of KwaZulu-Natal, Durban, 4000, South Africa. ^[1] Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt. ^[2] Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt. ^[3] Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia. ^[4] Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX, 79409, USA. ^[5] Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Staudinger Weg 5, Mainz, 55128, Germany. ^[6]

关键词 Extracellular signal-regulated kinase 2 (ERK2)NPACT database anticancer drug database mining molecular dynamics simulation