Scopus
🔓 Açık Erişim YÖKSİS Eşleşti
Synthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives
ACS Omega · Nisan 2024
YÖKSİS Kayıtları
Synthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives
ACS Omega · 2024 SCI-Expanded
PROFESÖR AHMET KOÇAK →
Makale Bilgileri
DergiACS Omega
Yayın TarihiNisan 2024
Cilt / Sayfa9 · 18469-18479
Scopus ID2-s2.0-85190132249
Erişim🔓 Açık Erişim
Özet
In this study, a series of new benzimidazole-thiadiazole hybrids were synthesized, and the synthesized compounds were screened for their antimicrobial activities against eight species of pathogenic bacteria and three fungal species. Azithromycin, voriconazole, and fluconazole were used as reference drugs in the mtt assay. Among them, compounds 5f and 5h showed potent antifungal activity against C. albicans with a MIC of 3.90 μg/mL. Further, the results of the antimicrobial assay for compounds 5a, 5b, 5f, and 5h proved to be potent against E. faecalis (ATCC 2942) on the basis of an acceptable MIC value of 3.90 μg/mL. The cytotoxic effects of compounds that are effective as a result of their antimicrobial activity on healthy mouse fibroblast cells (L929) were evaluated. According to HOMO-LUMO analysis, compound 5h (with the lower ΔE = 3.417 eV) is chemically more reactive than the other molecules, which is compatible with the highest antibacterial and antifungal activity results. A molecular docking study was performed to understand their binding modes within the sterol 14-α demethylase active site and to interpret their promising fungal inhibitory activities. Molecular dynamics (MD) simulations of the most potent compounds 5f and 5h were found to be quite stable in the active site of the 14-α demethylase (5TZ1) protein.
Yazarlar (12)
1
Ayşen Işık
2
Ulviye Acar Çevik
ORCID: 0000-0003-3537-2544
3
Arzu Karayel
4
Iqrar Ahmad
5
Harun Patel
ORCID: 0000-0003-0920-1266
6
Ismail Celik
ORCID: 0000-0002-8146-1663
7
Ülküye Dudu Gül
8
Gizem Bayazıt
9
Hayrani Eren Bostancı
10
Ahmet Kocak
11
Yusuf Özkay
12
Zafer Asım Kaplancıklı
Kurumlar
Anadolu Üniversitesi
Eskisehir Turkey
Bilecik Şeyh Edebali Üniversitesi
Bilecik Turkey
Cumhuriyet Üniversitesi
Sivas Turkey
Erciyes Üniversitesi
Kayseri Turkey
Hitit University
Corum Turkey
Prof. Ravindra Nikam College of Pharmacy
Dhule India
R. C. Patel Institute of Pharmaceutical Education and Research
Shirpur India
Selçuk Üniversitesi
Selçuklu Turkey