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Synthesis of new benzimidazole derivatives containing 1,3,4-thiadiazole: their in vitro antimicrobial, in silico molecular docking and molecular dynamic simulations studies

SAR and QSAR in Environmental Research · Ocak 2022

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YÖKSİS Kayıtları
Synthesis of new benzimidazole derivatives containing 1,3,4-thiadiazole: their in vitro antimicrobial, in silico molecular docking and molecular dynamic simulations studies
SAR and QSAR in Environmental Research · 2022 SCI-Expanded
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Makale Bilgileri

DergiSAR and QSAR in Environmental Research
Yayın TarihiOcak 2022
Cilt / Sayfa33 · 899-914
DOI10.1080/1062936X.2022.2149620
Scopus ID2-s2.0-85142939623
Özet A series of some new benzimidazole-1,3,4-thiadiazoles was synthesized. The structures of target substances were confirmed by using 1H-NMR and 13С-NMR spectroscopy, mass spectrometry and elemental analysis. The synthesized compounds were evaluated for antimicrobial activity against six bacterial strains namely Escherichia coli (ATCC 25922), Klebsiella pneumoniae (ATCC 13883), Pseudomonas aeruginosa (ATCC 27853), Enterococcus faecalis (ATCC 2942), Bacillus subtilis (ATCC 6633), Staphylococcus aureus (ATCC 29213)and four fungal strains namely Candida albicans (ATCC 24433), Candida krusei (ATCC 6258), Candida parapsilosis (ATCC 22019) and Candida glabrata (ATCC 9). Antimicrobial data revealed that compounds 4f and 4i with MIC of < 0.97 µg/mL were found to be most effective against E. coli. Among the studied molecules, compounds 4f and 4i showed the best antifungal activity with MIC value of 1.95 µg/mL. Additionally, docking studies were performed towards the most promising compounds 4f and 4i, in the active site of DNA gyrase revealing strong interactions. A molecular dynamics (MD) simulation analysis was also used to investigate the dynamic nature, binding interaction, and protein–ligand stability.

Yazarlar (7)

1
Ulviye Acar Çevik
ORCID: 0000-0003-3537-2544
2
Ayşen Işık
3
Asaf Evrim Evren
4
Kapusız
5
Ülküye Dudu Gül
6
Yusuf Özkay
7
Zafer Asım Kaplancıklı

Anahtar Kelimeler

1, 3, 4-thiadiazole antimicrobial Benzimidazole molecular docking molecular dynamic

Kurumlar

Anadolu Üniversitesi
Eskisehir Turkey
Bilecik Şeyh Edebali Üniversitesi
Bilecik Turkey
Selçuk Üniversitesi
Selçuklu Turkey

Metrikler

5
Atıf
7
Yazar
5
Anahtar Kelime

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AI
AYŞEN IŞIK
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