In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins
Tatyana M. Burkhanova, Alena I. Krysantieva, Maria G. Babashkina, Irina A. Konyaeva, L. N. Monina, Anastasiya N. Goncharenko, Damir A. Safin
Topics & Concepts
BetulinChemistryDocking (animal)PapainMonkeypoxActive siteStereochemistryMolecular modelIn silicoMolecular dynamicsADMEComputational chemistryOrganic chemistryBiochemistryEnzymeMedicineGeneNursingVacciniaIn vitroRecombinant DNANatural product bioactivities and synthesisBioactive Compounds and Antitumor AgentsCorrosion Behavior and Inhibition