DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

This study applies density functional theory to the anticancer drugs lenvatinib and regorafenib, covering their preferred shapes, reactive sites and solvent behaviour. Potential energy surface scans across every rotatable bond located each molecule’s lowest-energy conformation, oxygen, nitrogen and hydrogen atoms emerged as the reactive sites, and solvation free energies indicated all solvents tested were suitable except heptane. Molecular docking against several proteins gave predicted binding affinities of -8.4 to -10.5 kcal/mol for regorafenib and -7.9 to -10.1 kcal/mol for lenvatinib, reference values for others modelling how these drugs bind.