Scopus
YÖKSİS Eşleşti
Synthesis, Molecular Docking, DFT, ADMET, and Antimicrobial Activity Studies of New 2-Substituted-5-(methyl/ethylsulfonyl)benzoxazole Derivatives
ChemistrySelect · Ocak 2025
YÖKSİS Kayıtları
Synthesis, Molecular Docking, DFT, ADMET, and Antimicrobial Activity Studies of New 2‐Substituted‐5‐(methyl/ethylsulfonyl)benzoxazole Derivatives
ChemistrySelect · 2025 SCI-Expanded
DOKTOR ÖĞRETİM ÜYESİ NAGİHAN FAYDALI →
Makale Bilgileri
DergiChemistrySelect
Yayın TarihiOcak 2025
Cilt / Sayfa10
Scopus ID2-s2.0-85215520138
Özet
In this study, synthesis, characterization, and biological activities of 30 original 5-methyl/ethylsulfonyl-2-(4-(4-substituted piperazine/piperidine)acetamido)phenylbenzoxazole derivatives were investigated. The structures of the final compounds were characterized using 1H NMR, 13C NMR, and mass spectroscopy. Then, all the newly synthesized compounds were screened for their antimicrobial activities against S. aureus ATCC 29213, E. faecalis ATCC 29212, E. coli ATCC 25922, P. aeruginosa ATCC 27853, C. albicans ATCC 10231, and their drug-resistant isolates by applying MIC analyses using ampicillin, gentamicin, vancomycin, ciprofloxacin, and fluconazole as standards. Microbiological results showed that N17, N18, N20, N25–N28, and N30–N32 exhibited activity against VREF at 32 µg/mL, comparable to ampicillin and vancomycin. The interactions of the compounds on the DNA gyrase enzyme were evaluated by molecular docking (PDB: 4KTN). Using DFT/B3LYP theory and the 6-311G(d,p) basis set, HOMO–LUMO orbital energies and other electronic characteristics obtained from these energies and MEP analysis were carried out. These results were then correlated with experimental data. Furthermore, computational prediction was performed to predict the in silico ADMET properties of all compounds.
Yazarlar (5)
1
Nagihan Faydali
ORCID: 0000-0002-8895-1825
2
Meryem Erol
3
Ozlem Temiz Arpaci
4
Gulcan Kuyucuklu
5
Alparslan Semih Salan
Anahtar Kelimeler
ADMET prediction
Antimicrobial activity
Benzoxazole
DFT
Molecular docking
Kurumlar
Ankara Üniversitesi
Ankara Turkey
Erciyes Üniversitesi
Kayseri Turkey
Kirklareli Üniversitesi
Kirklareli Turkey
Selçuk Üniversitesi
Selçuklu Turkey
Trakya Üniversitesi
Edirne Turkey