An Integrated Approach to Accelerate the Design of Novel Heterocyclic Scaffolds Using In Silico Tools for Innovative Antimicrobial Development | ||
| Egyptian Journal of Chemistry | ||
| Volume 69, Issue 2, February 2026, Pages 89-98 | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2025.389431.11827 | ||
| Authors | ||
| Aya S. Makhlouf* 1; Maher Al-Hashash2; Ashraf Farouk Wasfy3; mohammed sayed behalo4 | ||
| 1Chemistry Department, Faculty of Science, Benha University, Benha, Egypt | ||
| 2Chemistry Department, Faculty of Science, Ain-shams University | ||
| 3Chemistry Department, Faculty of Science, Benha University | ||
| 4chemistery,faculty of science,benha university,benha,egypt | ||
| Abstract | ||
| Phthalazin-1(2H)-one (1) was engaged in a condensation reaction with a tosyl-protected amino acid (2) using DCC as a coupling agent, yielding intermediate (3), as shown in Schemes I and II. Subsequent hydrazinolysis of derivative (4) produced the multifunctional acetohydrazide (5), which served as a versatile precursor for synthesizing a variety of heterocyclic derivatives (6, 7, 8, 12, 13) via reactions with diverse electrophiles (e.g., aldehydes, glucose, isatin, CS₂). Several of the resulting compounds exhibited notable antimicrobial activities, further supported by molecular docking studies. All structures were confirmed by NMR, FT-IR, and elemental analysis, validating their identity and purity. | ||
| Keywords | ||
| phthalazinione; tosyl amino acid; carbodidimide method; acetate derivative; acetohydrazide; molecular docking | ||
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