(DATASET) Ensemble Docking of FDA-Approved and Peruvian Phytochemicals Against Monkeypox Virus Telomere-Binding Protein

Monkeypox is a reemerging zoonotic disease that has been spreading worldwide. Different approaches are being con-ducted to find effective treatments for this disease. To accelerate therapeutic discovery, we propose telomere-bindingprotein (TBP) as a potential drug target because of its important role during virus maturation. Using computationalbiology and biophysics techniques, the MPXV TBP was modeled and a library of FDA-approved drugs and phytocom-pounds was screened using a rigorous ensemble docking protocol; conformational sampling was enhanced by enumer-ating, for each ligand, ionization states, tautomerism, and ring conformations. Our results present a new approach todrug selection against MPXV, with six potential inhibitors: CHEMBL3894860, CHEMBL461101, CHEMBL2103870,PNSC125, PNSC305, and PNSC123, which can be taken as lead compounds for experimental testing, e.g., in plaquereduction assays and qPCR in MPXV-infected cells to determine EC50, CC50, and selectivity index (SI) values.