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Scopus YÖKSİS DOI Eşleşti SJR Q2

Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents

Journal of Molecular Structure · Mart 2022

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YÖKSİS Kayıtları
Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents
Journal of Molecular Structure · 2022 SCI-Expanded
Dr. Öğr. Üyesi AYŞEN IŞIK →
YÖKSİS ISSN Eşleşmesi

Bu dergide (ISSN eşleşmesi) kurumun 20 kaydı bulundu.

YÖKSİS Kayıtları — ISSN Eşleşmesi
Synthesis of new halo-substituted quinolinecarboxaldehyde-hydrazone derivatives, structural illuminations, investigation of effects on acetylcholinesterase activity and molecular modeling studies
2026 ISSN: 0022-2860 SCI-Expanded Q2
Dr. Öğr. Üyesi NAGİHAN FAYDALI →
Synthesis, structural characterization, DFT calculations, molecular docking, and antimicrobial activity studies of some new oxazolo[4,5-b]pyridine derivatives
2026 ISSN: 0022-2860 SCI-Expanded Q2
Dr. Öğr. Üyesi NAGİHAN FAYDALI →
Synthesis and spectral properties of pyrene based calix 4 arene
2013 ISSN: 0022-2860 SCI-Expanded
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Synthesis enhanced spectroscopic characterization and electrochemical grafting of N 4 aminophenyl aza 18 crown 6 Application of DEPT HETCOR HMBC NMR and X ray photoelectron spectroscopy
2010 ISSN: 00222860 SCI
Prof. Dr. BİLGE TANER →
Amine derivatized calix 4 arenes for sensitive extraction of cupric ion and formation of amine radical cation
2014 ISSN: 00222860 SCI
Prof. Dr. BEGÜM TABAKCI →
Determination of free radical on polycrystal of 4 4 bis chloroacetyl diphenylether An ESR study
2013 ISSN: 00222860 SCI
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New tridentate azo azomethines and their copper II complexes Synthesis solvent effect on tautomerism electrochemical and biological studies
2015 ISSN: 0022-2860 SCI
Prof. Dr. HATİCE TÜRK DAĞI →
An EPR study on radiation induced 4 hydroxyphenyl acetic acid polycrystalline
2015 ISSN: 00222860 SSCI
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Synthesis of novel chiral Schiff base and amino alcohol derivatives of calix 4 arene and chiral recognition properties
2012 ISSN: 00222860 SCI-Expanded 4 atıf
Prof. Dr. SERKAN ERDEMİR →
Naked eye detection of fluoride and acetate anions by using simple and efficient urea and thiourea based colorimetric sensors
2013 ISSN: 00222860 SCI-Expanded 10 atıf
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A novel Schiff base bearing dopamine groups with tripodal structure Synthesis and its salen salophen bridged Fe Cr III capped complexes
2013 ISSN: 00222860 SCI-Expanded 1 atıf
Prof. Dr. ÖZCAN KOÇYİĞİT →
Naked eye detection of fluoride and acetate anions by using simple and efficient urea and thiourea based colorimetric sensors
2013 ISSN: 00222860 SCI-Expanded 10 atıf
Prof. Dr. ÖZCAN KOÇYİĞİT →
Naked eye detection of fluoride and acetate anions by using simple and efficient urea and thiourea based colorimetric sensors
2013 ISSN: 00222860 SCI-Expanded 13 atıf
Prof. Dr. AHMET OKUDAN →
Synthesis enhanced spectroscopic characterization and electrochemical grafting of N 4 aminophenyl aza 18 crown 6 Application of DEPT HETCOR HMBC NMR and X ray photoelectron spectroscopy
2010 ISSN: 00222860 SCI 5 atıf
Prof. Dr. PERVİN SOYLU →
New tridentate azo azomethines and their copper II complexes Synthesis solvent effect on tautomerism electrochemical and biological studies
2015 ISSN: 00222860 SCI
Prof. Dr. PERVİN SOYLU →
Novel dipodal Schiff base compounds Synthesis characterization and spectroscopic studies
2015 ISSN: 00222860 SCI-Expanded
Doç. Dr. ASLIHAN YILMAZ OBALI →
Nonlinear optical properties spectroscopic studies and structure of 2 hydroxy 3 methoxy N 2 chloro benzyl benzaldehyde imine
2004 ISSN: 00222860 SCI-Expanded 60 atıf
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Nonlinear optical properties of some derivatives of salicylaldimine based ligands
2004 ISSN: 00222860 SCI-Expanded 65 atıf
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The investigation of nonlinear optical properties of N 3 fluorophenyl naphthaldimine
2005 ISSN: 00222860 SCI-Expanded 22 atıf
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Synthesis spectroscopic studies and nonlinear optical behavior of N N bis 2 hydroxy 1 naphthylmethylidene 1 methyl 1 2 diaminoethane N N O O nickel II
2006 ISSN: 00222860 SCI-Expanded 14 atıf
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Makale Bilgileri

Dergi Journal of Molecular Structure
ISSN00222860
Yayın TarihiMart 2022
Cilt / Sayfa1252
DOI10.1016/j.molstruc.2021.132095
Scopus ID2-s2.0-85121122790
Özet In this study, a series of new 3-((5-(4-(5-substitue-1H-benz[d]imidazol-2-yl)phenyl)-1,3,4-oxadiazol-2-yl)thio)-1-phenyl propane-1-on (4a-4d) derivatives has been designed and synthesized as probable antifungal agents. The final compounds were screened for antifungal activity against Candida glabrata (ATCC 90030), Candida krusei (ATCC 6258), Candida parapsilosis (ATCC 22019) and Candida albicans (ATCC 24433) by employing the broth micro-dilution method. All the new compounds’ structures were elucidated by 1H NMR, 13C NMR, and MS spectral data analysis results. The results demonstrated that compounds 4a (MIC50=0,78 µg/mL) and 4b (MIC50=0,78 µg/mL) possessed better inhibitory activity against C. albicans than ketoconazole (MIC50=1,56 µg/mL). Molecular docking studies of compounds were performed at the active site of 14-alpha demethylase and estimated ADME profiles were calculated. Furthermore, 100 ns simulations were carried out of CYP51-4a, CYP51-4b, CYP51-4c, & CYP51-4d, protein-ligand complexes which revealed mean RMSD values are 0.22, 0.28, 0.26, and 0.23 nm, respectively. The simulation result shows lead compounds bound tightly within the cavity of the CYP51 target protein and thus having conformational stability. The simulation and MM/PBSA results reveal that all ligand-protein complexes are stable and have stable interactions till 100 ns simulation time. Thus, these synthesized lead compounds can be further analyzed for in vitro, in vivo experimental validation as antifungal candidates.

Yazarlar (8)

1
Ulviye Acar Çevik
ORCID: 0000-0003-3537-2544
2
Ismail Celik
ORCID: 0000-0002-8146-1663
3
Ayşen Işık
4
Renjith Raveendran Pillai
5
Trina Ekawati Tallei
6
Rohitash Yadav
7
Yusuf Özkay
8
Zafer Asım Kaplancıklı

Anahtar Kelimeler

Benzimidazole DFT Molecular docking Molecular dynamics

Kurumlar

All India Institute of Medical Sciences, Rishikesh
Rishikesh India
Anadolu Üniversitesi
Eskisehir Turkey
Erciyes Üniversitesi
Kayseri Turkey
Selçuk Üniversitesi
Selçuklu Turkey
Universitas Sam Ratulangi
Manado Indonesia
University College, Thiruvananthapuram
Thiruvananthapuram India
Scimago Dergi (ISSN Eşleşmesi)
Journal of Molecular Structure
Q2
SJR Skoru0,628
H-Index134
YayıncıElsevier B.V.
ÜlkeNetherlands
Analytical Chemistry (Q2)
Inorganic Chemistry (Q2)
Organic Chemistry (Q2)
Spectroscopy (Q2)
Dergi sayfasına git

Metrikler

47
Atıf
8
Yazar
4
Anahtar Kelime

Sistemimizdeki Yazarlar

AI
AYŞEN IŞIK
Dr. Öğr. Üyesi

Hızlı Erişim

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