Synthesis, Molecular Docking and in Silico ADME Prediction of 2-Benzoylamino-N-Phenyl-Benzamide Derivatives

Abstract

2-Benzoylamino-N-phenyl-benzamide derivatives (3a–h) were synthesized starting from 2-phenyl-3,1-(4H)-benzoxazin-4-one and substituted anilines in the presence of acid as catalysts. The reaction were conducted without under solvent-free condition and microwave irradiation, offering an efficient and environmentally friendly synthetic approache. The compound structures were established by NMR (including extensive 2D NMR analysis). Additionally, structure–activity relationship study was performed to establish correlation between the chemical structures and their potential biological activities. Physicochemical properties of the compounds were analized, and their pharmacokinetic profiles ADME were predicted using in silico tools. these assessment included predictions of bioavailability drug-likeness levels, showing that several of the derivatives exhibited acceptable and favorable properties for pharmaceutical application. The drug-likness further supported suitability as drug candidates. Finally, molecular docking was studies were carried out to investigate the interactions of these compounds with biological targets. The docking results highlighted promising binding for certain derivatives, suggesting their potential as effective therapeutic agents. Overall, this study demonstates the successful design and synthesis of novel benzamide derivatives with encouraging pharmacological profiles for future drug development.

Keywords

• Benzoylamino-N-phenyl-benzamides
• ADME
• Molecular docking

References

1. Ighilahriz, K., Benazzouz-Touami A., Makhloufi-Chebli, M., & Kichou, N. (2025). Synthesis, molecular docking and in silico ADME prediction of 2-benzoylamino-N-phenyl-benzamide derivatives. The Eurasia Proceedings of Science, Technology, Engineering and Mathematics (EPSTEM), 34, 49-57.