Metal Complexes of Cobalt Chloride with Vinyl‐, Allyl‐ and Styrylbenzimidazole Ligands: Synthesis, Structure, and Properties DOI
Irina V. Sterkhova, L. N. Parshina, Lyudmila A. Grishchenko

и другие.

ChemistrySelect, Год журнала: 2024, Номер 9(36)

Опубликована: Сен. 19, 2024

Abstract Three N‐substituted benzimidazole cobalt(II) complexes have been synthesized and fully characterized by elemental analysis, FT‐IR spectroscopy, X‐ray crystallography. The crystal packing formation features were studied AIM the energy nature of both weak noncovalent interactions in metal–ligand coordination bonds assessed. These N‐coordinated screened for antimicrobial activities against Gram‐negative ( Escherichia coli , Bacillus subtilis ) Gram‐positive Enterococcus durans bacteria. Minimal inhibitory concentrations (MIC = 6.2 mg/mL) found complex cobalt chloride with allylbenzimidazole ligands E. . Its activity is several times higher compared to reference gentamicin. Molecular docking made it possible consider binding metal vinyl‐, allyl‐ styrylbenzimidazole biological targets estimate their energy. meanings depend on protein ligand type, reaches 8 kcal/mol.

Язык: Английский

Structural and biological investigations of Fe(III) and Co(II) complexes with tryptophan and 2,2'-bipyridine: implications for antibacterial and antifungal applications DOI Creative Commons
S. A. Al‐Ghamdi

Journal of Umm Al-Qura University for Applied Sciences, Год журнала: 2025, Номер unknown

Опубликована: Март 3, 2025

Abstract This study focused on the design and stractural characterization of two new transition metal complexes derived from Tryptophan (Trp) 2,2'-bipyridine (Bip), coordinated with Iron(III) (FeTrpBip) Cobalt(II) (CoTrpBip) ions. Structural elucidation these was achieved using a range advanced analytical techniques. Thermal analysis revealed stability decomposition behaviors complexes. The data indicated that both FeTrpBip CoTrpBip exhibit octahedral coordination geometries, structural formulas identified as [Fe(Trp)(Bip)(Cl) 2 ] [Co(Trp)(Bip)(Cl)(H O)], respectively. To support experimental data, Density Functional Theory (DFT) calculations had been performed. These confirmed proposed structures provided detailed quantum chemical parameters, including HOMO–LUMO energies, molecular orbitals, electronic distributions, which are important for understanding complexes' reactivity. Further, extensive in vitro biological evaluations assessed antifungal antibacterial evaluation synthesized bioassays demonstrated displayed significantly enhanced bioactivity compared to free ligands, indicating synergistic effect efficacy ligands. Molecular docking studies were subsequently conducted explore mechanisms action at level, specifically targeting E. coli FabH–CoA (PDB ID: 1HNJ). FabH receptor, essential fatty acid biosynthesis, chosen evaluate antimicrobial potential Docking simulations valuable insights into binding affinities, interaction key amino residues involved process. results highlight significant therapeutic complexes, positioning them promising reagents further development medical science. observed effects due underscore advance therapies address challenges associated resistant strains.

Язык: Английский

Процитировано

0

Molecular simulation-based investigation of thiazole derivatives as potential LasR inhibitors of Pseudomonas aeruginosa DOI Creative Commons
Snigdha Bhardwaj, Nagarajan Kandasamy, Halima Mustafa Elagib

и другие.

PLoS ONE, Год журнала: 2025, Номер 20(4), С. e0320841 - e0320841

Опубликована: Апрель 22, 2025

Pseudomonas aeruginosa (P. aeruginosa) , a very resilient pathogen, demonstrates diverse array of virulence factors, the expression which is closely linked to quorum sensing(QS) mechanism, facilitates cell-cell interaction. Quorum sensing (QS) inhibition promising strategy for combating bacterial infections. LasR, transcriptional factor that controls mechanism QS in P. target therapeutic development, because lot research has been done on its structure. It already established thiazoles and their compounds have anti-QS potential against P aeruginosa. The study aims identify new LasR inhibitors (QSIs) derived from novel utilizing structure-based virtual screening technique using ZINC database. A complete set 800 molecules (a thiazole derivative library) were docked inside active region receptor before being screened pharmacokinetic toxicology studies. Among derivatives examined, D_152, D_153, L_331 selected as further studied obtain crucial understanding binding interactions take place between inhibitor ligands LasR. findings indicated pharmacophoric characteristics D_152 comparable those reference molecule (TC). Moreover, molecular docking investigations showed compound TC both fit protein’s area well. Furthermore, D_152’s amino acid interaction graphs with CviR are nearly identical. ability engage site through dissolution dimer was demonstrated by dynamics modeling tests conducted over 50 ns time span, demonstrating function antagonist. Additionally, Density Functional Theory (DFT) order determine electron density molecule. According findings, recently produced (D_152) be used QSI receptor, would speed up fight pathogenicity resistant multiple drugs.

Язык: Английский

Процитировано

0

Comprehensive investigation for chemical transformations of 2,6-dimethylchromone with some methylene active nitriles: Spectroscopic and DFT studies DOI
Najla A. Alshaye, Al‐Shimaa Badran, Magdy A. Ibrahim

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142711 - 142711

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0

Design, Spectroscopic Analysis, DFT Calculations, Catalytic Evaluation, and Comprehensive In Silico and In Vitro Bioactivity Studies, Including Molecular Docking, of Novel Co(II) Complexes of 2-Hydroxy-5,3-(phenylallylidene)aminobenzoic Acid DOI

Shalima Kumari,

Maridula Thakur, Sachin Kumar

и другие.

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown

Опубликована: Сен. 13, 2024

Язык: Английский

Процитировано

2

Metal Complexes of Cobalt Chloride with Vinyl‐, Allyl‐ and Styrylbenzimidazole Ligands: Synthesis, Structure, and Properties DOI
Irina V. Sterkhova, L. N. Parshina, Lyudmila A. Grishchenko

и другие.

ChemistrySelect, Год журнала: 2024, Номер 9(36)

Опубликована: Сен. 19, 2024

Abstract Three N‐substituted benzimidazole cobalt(II) complexes have been synthesized and fully characterized by elemental analysis, FT‐IR spectroscopy, X‐ray crystallography. The crystal packing formation features were studied AIM the energy nature of both weak noncovalent interactions in metal–ligand coordination bonds assessed. These N‐coordinated screened for antimicrobial activities against Gram‐negative ( Escherichia coli , Bacillus subtilis ) Gram‐positive Enterococcus durans bacteria. Minimal inhibitory concentrations (MIC = 6.2 mg/mL) found complex cobalt chloride with allylbenzimidazole ligands E. . Its activity is several times higher compared to reference gentamicin. Molecular docking made it possible consider binding metal vinyl‐, allyl‐ styrylbenzimidazole biological targets estimate their energy. meanings depend on protein ligand type, reaches 8 kcal/mol.

Язык: Английский

Процитировано

2