Innovative Approaches in Amphiphilic Small Molecule Design for Inhibiting Monkeypox Virus: Computational and Nanoassembly Approaches

The Monkeypox virus (MPXV) has recently been identified as a new global health concern and, as such, requires new therapeutic approaches. Small molecules that can selfassemble into micelles have been demonstrated to improve solubility, pharmacokinetics, and antiviral activity. Latest results suggest that amphiphilic small molecules enhance drug delivery and, importantly, can disrupt virus envelopes, which is required for MPXV. Moreover, encapsulating amphiphilic antiviral molecules with various hydrophobic drugs will significantly enhance their therapeutic indexes. This article presents a computational strategy based on molecular docking, dynamics simulations, and drug-mate nano assembly technologies in high antiviral efficiency against MPXV. This study, in fact, proposes new pathways for developing antiviral agents through the identification of key viral proteins as targets and based on insights obtained from already existing research. Safety considerations of amphiphilic molecules in humans have also been discussed. To this end, and through the identification of key viral proteins and the application of drug design principles, we hope to progress the development of novel antiviral agents and potential treatment strategies for MPXV.