Synthesis, Molecular Docking, and DFT Studies of Some New 2,5-Disubstituted Benzoxazoles as Potential Antimicrobial and Cytotoxic Agents
Küçük Resim Yok
Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, a total of 17 piece 2,5-disubstituted benzoxazole derivatives were synthesized, 2 of which were not original, their antimicrobial activities were determined using microdilution method and theirin vitrocytotoxic activities were investigated on MCF-7 and A549 cells by MTT test. When the activity results are examined, although the antibacterial effects of benzoxazole derivatives are weaker than standard drugs;3N13and3N19againstCandida albicansisolate showed the closest activity to fluconazole with MIC: 16 mu g/ml. The cytotoxicity test was measured at a concentration of 100 mu M and a 24-h incubation period. The results showed that the compounds had weak activities against two cell lines. Molecular docking studies of synthesized compounds were performed on sterol 14 alpha-demethylase protein (CYP51) and protein-ligand interactions of3N13, the most effective derivative againstC. albicansisolate, were showed (PDB: 5TZ1). Estimated ADME profiles of compounds were calculated and also3N13's were calculated HUMO-LUMO energies, molecular electrostatic potential analysis, and geometric optimization parameters with 6-311 G+ (d,p) base set using DFT/B3LYP theory, and the results were displayed.
Açıklama
Anahtar Kelimeler
ADME Prediction, Antimicrobial Activity, Benzoxazole, Cytotoxicity, Molecular Docking, Rapid Colorimetric Assay, Derivatives, Anticancer, Resistance, Benzimidazoles, Mechanisms, Survival, Growth
Kaynak
Polycyclic Aromatic Compounds
WoS Q Değeri
Q2
Scopus Q Değeri
Q3
Cilt
42
Sayı
4
