Investigating the intrinsic electronic, structural properties and diverse bioactivities of mechanochemically crafted...

This study provides an in-depth examination of the synthesis, characterisation, thermal properties, structural attributes, and biological characteristics of the compound derived from 5-bromo-2-pyridinamine and 2-hydroxybenzaldehyde, which was synthesized via a mechanochemical method. The compound demonstrates thermal stability and crystallises in a monoclinic system characterised by the space group P2₁/c. The crystal structure is maintained by two significant hydrogen bonds, and Hirshfeld analysis indicates notable hydrogen atom close contacts/van der Waals interactions. Calculations of the energy framework reveal both attractive and repulsive forces, while quantum descriptors optimized via Density Functional Theory (DFT) exhibit significant variations in different environments. The compound demonstrates antioxidant, antimicrobial, and enzyme inhibition activities, along with significant cytotoxicity against MCF-7 cells. Docking simulations reveal a notable affinity between the ligand and the protein, whereas molecular dynamics simulations indicate an almost stable conformation. This study's findings elucidate the properties of the Schiff base compound (BP₄), indicating its potential as a candidate for further investigation in drug development pipelines focused on safer therapeutic agents, due to its more advantageous toxicological profile compared to conventional allicin, including a lack of considerable irritancy to ocular and cutaneous tissues and a comparatively low fatal dosage.