This in silico study identifies three natural compounds with strong FolP #proteinbinding and favorable #ADMET profiles as potential #MycobacteriumLeprae inhibitors, offering a promising strategy for advanced #leprosy treatment.
#OpenAccess in Open Chemistry: doi.org/10.1515/chem...
Spherical mixed-valence pentadecavanadate binding to human H-chain ferritin
by Eugenio Garribba et al.
V₁₅ polyoxidovanadate binds ferritin nanocage ⚗️
doi.org/10.1039/D5QI...
#VanadiumChemistry #Bioinorganic #ProteinBinding
#research #proteinbinding #quantumchemistry
Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin-Receptor Interface (Yurenko, Žáková, Jiráček, Lepšík) – J. Chem. Inf. Model.: doi.org/10.1021/acs....
@iocbprague.bsky.social @vschtpraha.bsky.social
💡We mapped identified PTMs to structural domains in the ECOD database and report all data at DrugDomain database (prodata.swmed.edu/DrugDomain/), which offers the first large-scale collection of PTM-modified protein models with docked small molecules.
#AIinDrugDiscovery #ProteinBinding #AlphaFold
