Transition state Catalysis 4 Density functional theory 4 Reaction mechanism 4 conformation 4 4-Quinolones 2 Ab initio and DFT 2 Acid catalyst 2 Activated proteins 2 Active site 2 Alkylating reagents 2 Alkylation 2 Amines 2 Amino acids 2 Amino group 2 Anticancer drug 2 Article 2 B3LYP 2 Basic medium 2 Basis sets 2 Bond cleavages 2 Cancer therapy 2 Carboxylate groups 2 Carboxylation 2 Catalyst selectivity 2 Catalytic Domain 2 Catalytic base 2 Cell death 2 Cell membranes 2 Cell proliferation 2