Aromatic α-aminoazaheterocycles are the focus of significant investigations and exploration by researchers owing to their key role in diverse biological and physiological processes.
In this work, molecular simulation methods combining molecular docking and the structure elucidation of inclusion complex of cephalexin/β-cyclodextrin (β-CD) was determined using 1H NMR. Molecular docking studies showed that the complex formation process between β-CD and cephalexin was favourable and spontaneous because of negative values of binding energies. Molecular docking studies also confirmed the entry of aromatic ring into the cavity. Molecular mechanics studies were performed for aromatic ring of cephalexin, in different orientations and from both cavity ends, to measure the
parameters of inclusion depth and mode of entry. The resultant structure was studied for HOMO-LUMO gap to validiate the method. The final structure was established using 1H NMR, molecular mechanics, HOMO-LUMO gap and molecular docking.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.