Synthesis, Characterization, DFT, Molecular Docking, and Admet Studies of Novel Quinolin‐Chalcone Scaffolds as Potential in Antibacterial and Anticancer Agents

Abstract A novel quinoline chalcone 5(a, b) was synthesized and characterized through numerous analytical techniques, for example, mass, IR, and 1 H NMR. These derivatives were then assessed for antibacterial activity against both Gram‐positive and Gram‐negative bacteria, with MIC values extending from 2.0 to 62.5 µg/mL. The results demonstrated potent antimicrobial activity, surpassing the standard reference drugs. Additionally, the MDA MB 231 breast cancer cell line was used to survey these substances. Using a 6‐31 + G(d,p) basis set, the DFT/B3LYP method was used to obtain the molecular properties, such as bond angle, bond length, Mulliken charge, HOMO–LUMO, and MEPs data, to ascertain the electronic states and molecular parameters of the synthesized compounds. Molecular docking studies were led to investigate the binding interactions of the synthesized hybrid compounds with the target receptors of Escherichia coli ( E. coli ) (PDB ID: 1E9X) and breast cancer cells (PDB ID: 1M17). All of the produced compounds had advantageous oral drug‐like qualities, and an in silico ADME analysis was also carried out to forecast the pharmacokinetic profile.