Sonochemical Synthesis of Schiff Base of Substituted Benzoxazolone: A Quantum Chemical, Antibacterial Evaluation and Molecular Docking Study

ChemistrySelect, Год журнала: 2025, Номер 10(5)

Опубликована: Фев. 1, 2025

Abstract The derivatives of benzoxazolone (BOA) have attracted a lot interest because their diverse pharmacological potential as therapeutic agents. In this work, we report an environmentally friendly synthetic method based on ultrasonication(US) well conventional to prepare new BOA (M1–M4). Furthermore, the were reacted with p ‐nitro, ‐chloro, and ‐hydroxy anilines get Schiff bases compounds (M5–M16). results demonstrated that, in comparison traditional approaches, ultrasonication had higher reaction kinetics energy efficiency. Additionally, quantum chemical calculations molecular docking studies performed understand mechanisms evaluate antibacterial synthesized compounds. presence electron‐withdrawing group at para position substituted follows trend ─NO 2 > ─Cl ─OH, leading formation energies corresponding products reflected progression reactions mechanistic studies. Further, methyl enhances binding interaction affinity Escherichia coli , however basis scores nitro containing (M5, M8, M11, M14) exhibited stronger interactions protein E. compared chlorine hydroxyl groups. also found consistent vitro results.

Язык: Английский

In-silico screening of Staphylococcus aureus antibacterial agents based on Isatin scaffold: QSAR, molecular docking, molecular dynamics simulation and DFT analysis

Molecular Physics, Год журнала: 2024, Номер unknown

Опубликована: Сен. 9, 2024

Язык: Английский