Design, synthesis, antimicrobial activity and molecular docking study of cationic bis‐benzimidazole‐silver(I) complexes

Üstün, Elvan; Şahin, Neslihan; Günal, Selamı; Gürbüz, Nevin; Özdemır, İsmaıl; Sémeril, David

doi:10.1002/ardp.202300302

Cited by 11 publications

(1 citation statement)

References 51 publications

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“…Notably, interactions with amino acid residues such as Trp214, Arg218, and Lys199 were observed in subdomain IA, indicating their involvement in conformational changes around the Trp residue within the HSA structure. [41][42][43] This finding was consistent PubChem, provided valuable insights into the binding interaction between the HCQ/SM mixture and its affinity toward HSA. [15,[44][45][46][47][48][49][50] 2.6 | Molecular docking with SARS-CoV-2 virus as a receptor (PDB ID: 6LU7 and 7TLL) protein…”

Section: Molecular Docking With Hsa Protein As a Receptor (Pdb: Id: 5...supporting

confidence: 78%

Spectroscopic investigation and structural simulation in human serum albumin with hydroxychloroquine/Silybum marianum and a possible potential COVID‐19 drug candidate

Tekyeh,

Shushtarian,

Bakhsh

et al. 2024

Archiv der Pharmazie

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In this study, the interaction between human serum albumin (HSA) and the hydroxychloroquine/Silybum marianum (HCQ/SM) mixture was investigated using various techniques. The observed high binding constant (Kb) and Stern–Volmer quenching constant (KSV) indicate a strong binding affinity between the HCQ/SM mixture and HSA. The circular dichroism (CD) analysis revealed that HCQ/SM induced conformational changes in the secondary structure of HSA, leading to a decrease in the α‐helical content. UV‐Vis analysis exhibited a slight redshift, indicating that the HCQ/SM mixture could adapt to the flexible structure of HSA. The experimental results demonstrated the significant conformational changes in HSA upon binding with HCQ/SM. Theoretical studies were carried out using molecular dynamics simulation via the Gromacs simulation package to explore insights into the drug interaction with HSA‐binding sites. Furthermore, molecular docking studies demonstrated that HCQ/SM‐HSA exhibited favorable docking scores with the receptor (5FUZ), suggesting a potential therapeutic relevance in combating COVID‐19 with a value of −6.24 kcal mol−1. HCQ/SM exhibited stronger interaction with both SARS‐CoV‐2 virus main proteases compared to favipiravir. Ultimately, the experimental data and molecular docking analysis presented in this research offer valuable insights into the pharmaceutical and biological properties of HCQ/SM mixtures when interacting with serum albumin.

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Section: Molecular Docking With Hsa Protein As a Receptor (Pdb: Id: 5...supporting

confidence: 78%

Spectroscopic investigation and structural simulation in human serum albumin with hydroxychloroquine/Silybum marianum and a possible potential COVID‐19 drug candidate

Tekyeh,

Shushtarian,

Bakhsh

et al. 2024

Archiv der Pharmazie

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Synthesis and biological evaluation of novel benzenesulfonamide incorporated thiazole–triazole hybrids as antimicrobial and antioxidant agents

Monika,

Chander,

Sharma

et al. 2023

Archiv der Pharmazie

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A library of 20 novel benzenesulfonamide incorporating thiazole tethered 1,2,3‐triazoles 1–4a–e was synthesized and screened for their antimicrobial, antioxidant, and cytotoxicity studies. Amoxicillin and fluconazole were used as reference antibacterial and antifungal drugs, respectively. Further, energies of frontier molecular orbitals were calculated for all the synthesized target compounds 1–4a–e to correlate electronic parameters with the observed biological results. Global reactivity descriptors, including highest occupied molecular orbitals‐lowest unoccupied molecular orbitals energy gap, electronegativity, chemical hardness, chemical softness, and electrophilicity index, were also calculated for the synthesized molecules. All the tested compounds possessed moderate to excellent antibacterial potency; however, 3d and 4d exhibited the overall highest antibacterial effect (minimum inhibitory concentration [MIC] values 5–11 µM) while 2c showed the highest antifungal effect (MIC value 6 µM). Compound 3c exhibited the highest antioxidant activity with a % radical scavenging activity value of 95.12. The cytotoxicity of the compounds 1–4a–e was also checked against an animal cell line and a plant seed germination cell line, and the compounds were found to be safe against both the tested cell lines.

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Metal Complexes of Cobalt Chloride with Vinyl‐, Allyl‐ and Styrylbenzimidazole Ligands: Synthesis, Structure, and Properties

Sterkhova,

Parshina,

Grishchenko

et al. 2024

ChemistrySelect

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

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Design, synthesis, antimicrobial activity and molecular docking study of cationic bis‐benzimidazole‐silver(I) complexes

Cited by 11 publications

References 51 publications

Spectroscopic investigation and structural simulation in human serum albumin with hydroxychloroquine/Silybum marianum and a possible potential COVID‐19 drug candidate

Spectroscopic investigation and structural simulation in human serum albumin with hydroxychloroquine/Silybum marianum and a possible potential COVID‐19 drug candidate

Synthesis and biological evaluation of novel benzenesulfonamide incorporated thiazole–triazole hybrids as antimicrobial and antioxidant agents

Metal Complexes of Cobalt Chloride with Vinyl‐, Allyl‐ and Styrylbenzimidazole Ligands: Synthesis, Structure, and Properties

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