Zhijian Xu

TL;DR: It is suggested that albeit halogenation is a valuable approach for improving ligand bioactivity, more attention should be paid in the future to the application of the halogen bond for ligand ADME/T property optimization.

TL;DR: It is suggested that nelfinavir might be a potential inhibitor against 2019-nCov Mpro, and built homology models based on SARS Mpro structures and docked 1903 small molecule drugs to the models.

TL;DR: This review article covers the recent advances relevant to halogen bonding in drug discovery and biological design over the past decade, including database survey of this interaction in protein–ligand complexes, molecular mechanical investigations of halogen bonded ligands in drugiscovery and applications ofThis interaction in the development of Halogenated ligands as inhibitors and drugs for protein kinases, serine protease factor Xa, HIV reverse transcriptase and so on.

TL;DR: Molecular dynamics simulations and ELISA bioassay were employed in this letter to study the binding affinity between WT/Delta/Omicron RBDs and ACE2/mAbs and it was found that RBDOmicrons has comparable binding free energy in comparison with WT RBD, resulting in a challenge of predicting its transmissibility and potential immune evasion risk.

TL;DR: X-ray crystal structures verified the existence of the predicted halogen bonds, demonstrating that the halogen bond is an applicable tool in drug design and should be routinely considered in lead optimization.