NS3 helicase inhibitory potential of the marine sponge Spongia irregularis
Enas Reda Abdelaleem, Mamdouh Nabil Samy, Taha F. S. Ali, Muhamad Mustafa, Mahmoud A. A. Ibrahim, Gerhard Bringmann, Safwat A. Ahmed, Usama Ramadan Abdelmohsen, Samar Yehia Desoukey · RSC Advances · 2022
, respectively). Molecular dynamics simulations, followed by molecular mechanics-generalized Born surface area energy calculations, demonstrated the structural and energetic stability of compound 14 in complex with HCV targets.