Microscopic solvent-solute interactions, reactivity studies, structure properties and anti cancer activity of 1-(1-benzofuran-5-yl)-N-methylbutan-2-amine

Abstract

Cancer continues to be a major threat to mankind, as seen by the 19.3 million people who received treatment for the disease in 2020. The study employed quantum mechanical calculations utilising (DFT) B3LYP, using a 6–311++ G(d,p) basis set, to analyse structural characteristics and intramolecular interactions and pharmaceutical aspect of anti-cancer. The study utilised various spectroscopy techniques, including FT-IR, FT-Raman and UV–Vis to examine the molecular arrangements of 1-(1-benzofuran-5-yl)-N-methylbutan-2-amine (1BF5MB).Significant interactions were seen because of the electron-density shift of nitrogen atom's lone pair (LP (O1)) to its antibonding orbital (σ ∗ ) (C13-H30), with an E(2) of 8.51 Kcal/mol. This indicates a substantial degree of electron delocalization. TDM analysis displays graphs that illustrate the capacity to transmit charges. ALIE analysis utilises the colour blue to represent the stable sigma bonds, namely those associated with hydrogen atoms that produce protons. Evaluating the drug-likeness and ADMET assessment enabled the biological features of (1BF5MB). This compound may be deemed a strong anti-tubercular treatment agent due to its relatively low binding affinities for the specific receptors.These results indicate that the drugs block these receptors.