Erkan Arı, Neslihan Şahin, Elvan Üstün, Muhammed Dündar, Hüseyin Karcı, İlknur Özdemir, Ahmet Koç, Nevin Gürbüz, İsmail Özdemir
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Especially, complex <b>2e</b> presented perfect antimicrobial activity than the other complexes. The characterized molecules were optimized by DFT-based calculation methods and the optimized molecules were analyzed in detail by molecular docking methods against bacterial DNA-gyrase and CYP51. The amino acid residues detected for both target molecules are consistent with expectations, and the calculated binding affinities and inhibition constants are promising for further studies.</p><h3>Graphical abstract</h3><p>A series of <i>N</i>-alkylbenzimidazole silver(I) complexes were synthesized and fully characterized by means of 1H NMR, 13C NMR, and FT-IR spectroscopies. Synthesized <i>N</i>-alkylbenzimidazole silver(I) complexes were investigated for their antimicrobial activities against bacteria Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and the fungal strains Candida albicans and Candida glabrata. All complexes showed better activity according to Ampicilin against Pseudomonas aeruginosa. The molecules which were firstly optimized by DFT-based calculation methods were also analyzed by molecular docking methods against DNA gyrase of E. Coli and CYP51. 338 × 190 mm (96 × 96 DPI)</p>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"28 8","pages":"725 - 736"},"PeriodicalIF":2.7000,"publicationDate":"2023-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, antimicrobial activity and molecular docking study of benzyl functionalized benzimidazole silver(I) complexes\",\"authors\":\"Erkan Arı, Neslihan Şahin, Elvan Üstün, Muhammed Dündar, Hüseyin Karcı, İlknur Özdemir, Ahmet Koç, Nevin Gürbüz, İsmail Özdemir\",\"doi\":\"10.1007/s00775-023-02024-y\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this study, a series of <i>N-</i>functionalized benzimidazole silver(I) complexes were prepared and characterized by FT-IR, <sup>1</sup>H, <sup>13</sup>C{<sup>1</sup>H} NMR spectroscopy, and elemental analysis. Synthesized <i>N-</i>benzylbenzimidazole silver(I) complexes were evaluated for their antimicrobial activities against bacteria <i>Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus,</i> and the fungal strains <i>Candida albicans</i> and Ca<i>ndida glabrata.</i> The results indicated that <i>N</i>-alkylbenzimidazole silver(I) complexes exhibited good antimicrobial activity compared to <i>N</i>-alkylbenzimidazole derivatives. Especially, complex <b>2e</b> presented perfect antimicrobial activity than the other complexes. The characterized molecules were optimized by DFT-based calculation methods and the optimized molecules were analyzed in detail by molecular docking methods against bacterial DNA-gyrase and CYP51. 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Synthesis, antimicrobial activity and molecular docking study of benzyl functionalized benzimidazole silver(I) complexes
In this study, a series of N-functionalized benzimidazole silver(I) complexes were prepared and characterized by FT-IR, 1H, 13C{1H} NMR spectroscopy, and elemental analysis. Synthesized N-benzylbenzimidazole silver(I) complexes were evaluated for their antimicrobial activities against bacteria Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and the fungal strains Candida albicans and Candida glabrata. The results indicated that N-alkylbenzimidazole silver(I) complexes exhibited good antimicrobial activity compared to N-alkylbenzimidazole derivatives. Especially, complex 2e presented perfect antimicrobial activity than the other complexes. The characterized molecules were optimized by DFT-based calculation methods and the optimized molecules were analyzed in detail by molecular docking methods against bacterial DNA-gyrase and CYP51. The amino acid residues detected for both target molecules are consistent with expectations, and the calculated binding affinities and inhibition constants are promising for further studies.
Graphical abstract
A series of N-alkylbenzimidazole silver(I) complexes were synthesized and fully characterized by means of 1H NMR, 13C NMR, and FT-IR spectroscopies. Synthesized N-alkylbenzimidazole silver(I) complexes were investigated for their antimicrobial activities against bacteria Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and the fungal strains Candida albicans and Candida glabrata. All complexes showed better activity according to Ampicilin against Pseudomonas aeruginosa. The molecules which were firstly optimized by DFT-based calculation methods were also analyzed by molecular docking methods against DNA gyrase of E. Coli and CYP51. 338 × 190 mm (96 × 96 DPI)
期刊介绍：
Biological inorganic chemistry is a growing field of science that embraces the principles of biology and inorganic chemistry and impacts other fields ranging from medicine to the environment. JBIC (Journal of Biological Inorganic Chemistry) seeks to promote this field internationally. The Journal is primarily concerned with advances in understanding the role of metal ions within a biological matrix—be it a protein, DNA/RNA, or a cell, as well as appropriate model studies. Manuscripts describing high-quality original research on the above topics in English are invited for submission to this Journal. The Journal publishes original articles, minireviews, and commentaries on debated issues.
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