Identification of novel inhibitors of dengue viral NS5 RNA-dependent RNA polymerase through molecular docking, biological activity evaluation and molecular dynamics simulations.

• Tác giả: Ruiyuan Cao, Wei Li, Xingzhou Li, Xiaojing Liu, Jiajun Ruan, Cong Wang, Chaochun Wei, Hong Yan, Susu Zhang, Keli Zong
• Ngôn ngữ: eng
• Ký hiệu phân loại: 271.6 *Passionists and Redemptorists
• Thông tin xuất bản: England : Journal of enzyme inhibition and medicinal chemistry , 2025
• Bộ sưu tập: NCBI
• ID: 65416

Tóm tắt

The DENV-NS5 RNA-dependent RNA polymerase (RdRp) is essential for viral replication, and one of the targets of anti-virus. In this study, the Uni-VSW module was used to virtual screen 1.6 million compounds in the ChemDiv and TargetMol (USA) database, 27 candidates were obtained. Thereby 23 candidates were selected based on their binding free energies by 50 ns MD simulations. The biological activity of the candidates and the reference compounds (