Scopus
YÖKSİS DOI Eşleşti
SJR Q2
Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors
Journal of Biomolecular Structure and Dynamics · Ocak 2023
YÖKSİS Kayıtları
Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors
Journal of Biomolecular Structure and Dynamics · 2022 SCI-Expanded
Dr. Öğr. Üyesi AYŞEN IŞIK →
YÖKSİS Kayıtları — ISSN Eşleşmesi
Biologically active compounds from two members of the Asteraceae family:Tragopogon dubius Scop. and Tussilago farfara L.
2018 ISSN: 0739-1102 SCI-Expanded
Prof. Dr. GÖKHAN ZENGİN →
Formation of the Inclusion Complex of Water Soluble Fluorescent Calix[4]arene and Naringenin: Solubility, Cytotoxic effect and Molecular Modeling Studies
2019 ISSN: 0739-1102 SCI
Prof. Dr. MUSTAFA YILMAZ →
Biologically active compounds from two members of the Asteraceae family: Tragopogon dubius Scop. and Tussilago farfara L.
2019 ISSN: 0739-1102 SCI
Prof. Dr. GÖKHAN ZENGİN →
Formation of the inclusion complex of water soluble fluorescent calix[4]arene and naringenin: solubility, cytotoxic effect and molecular modeling studies
2020 ISSN: 0739-1102 SCI-Expanded Q2
Prof. Dr. SERDAR KARAKURT →
Enzyme inhibitory potential of some indole Schiff bases on acetylcholinesterase and human carbonic anhydrase isoforms I and II enzymes: an
in vitro and
molecular docking study
2023 ISSN: 0739-1102 SCI-Expanded Q3
Doç. Dr. HANİF ŞİRİNZADE →
Water-soluble Pillar[5]arene-based drug candidates for lung and breast cancer
2025 ISSN: 0739-1102 SCI-Expanded Q1
Prof. Dr. MUSTAFA ÖZMEN →
Development of a novel apigenin prodrug programmed for alkaline-phosphatase instructed self-inhibition to combat cancer
2023 ISSN: 0739-1102 SCI
Prof. Dr. SERDAR KARAKURT →
Makale Bilgileri
ISSN07391102
Yayın TarihiOcak 2023
Cilt / Sayfa41 · 1944-1958
Scopus ID2-s2.0-85122853281
Özet
Breast cancer is the most frequent female cancer and second cause of cancer-related deaths among women around the world. Two thirds of breast cancer patients have hormone-dependent tumors, which is very likely be treated with hormonal therapy. Aromatase is involved in the biosynthesis of estrogen thus a critical target for breast cancer. In this study, in order to identify new aromatase enzyme inhibitors, a series of benzimidazole-1,3,4-oxadiazole derivatives were synthesized and characterized by 1H NMR, 13C NMR, and MS spectra analyses. In the in vitro anticancer assay, all the compounds tested anticancer activities using MTT-based assay against five cancer cell lines (MCF-7, A549, HeLa, C6, and HepG2). Among them, compound 5a exhibited the most potent activity with IC50 values of 5.165 ± 0.211 μM and 5.995 ± 0.264 μM against MCF-7 and HepG2 cell lines. Compound 5a was included in the BrdU test to determine the DNA synthesis inhibition effects for both cell types. Furthermore, compound 5c was also found to be more effective than doxorubicin on the HeLa cell line. The selectivity of anticancer activity was evaluated in NIH3T3 cell line. In vitro, enzymatic inhibition assays of aromatase enzyme were performed for compound 5a acting on the MCF-7 cell line. For compound 5a, in silico molecular docking and dynamics simulations against aromatase enzyme was performed to determine possible protein-ligand interactions and stability. DFT study was performed to evaluate the quantum mechanical and electronic properties of compound 5a. Finally, the theoretical ADME properties of the potential aromatase inhibitor compound 5a were analyzed by calculations. Communicated by Ramaswamy H. Sarma.
Yazarlar (7)
1
Ulviye Acar Çevik
ORCID: 0000-0003-3537-2544
2
Ismail Celik
ORCID: 0000-0002-8146-1663
3
Ayşen Işık
4
Iqrar Ahmad
5
Harun Patel
ORCID: 0000-0003-0920-1266
6
Yusuf Özkay
7
Zafer Asım Kaplancıklı
Anahtar Kelimeler
ADME
aromatase
Benzimidazole
DFT
docking
dynamics
Kurumlar
Anadolu Üniversitesi
Eskisehir Turkey
Erciyes Üniversitesi
Kayseri Turkey
R. C. Patel Institute of Pharmaceutical Education and Research
Shirpur India
Selçuk Üniversitesi
Selçuklu Turkey
Scimago Dergi (ISSN Eşleşmesi)
Journal of Biomolecular Structure and Dynamics
Q2
SJR Skoru0,533
H-Index98
YayıncıTaylor and Francis Ltd.
ÜlkeUnited Kingdom
Medicine (miscellaneous) (Q2)
Molecular Biology (Q3)
Structural Biology (Q3)
Metrikler
74
Atıf
7
Yazar
6
Anahtar Kelime