In Vitro, In Silico, ADME and Theoretical Analysis of Mn(II) and Co(II) Complexes Derived from Methyl‐(Z)‐N′‐Carbamothioylcarbamohydrazonate Schiff Base Ligand

Alka, .; Vishvakarma, Vijay Kumar; Yadav, Sneha; Singh, Prashant K.; Jain, Pallavi

doi:10.1002/cbdv.202300042

Cited by 8 publications

(2 citation statements)

References 47 publications

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“…The thiosemicarbazide containing organic compounds is one of the known and established ligands [1] . These ligands are explored due to their extraordinary ability to develop coordination compounds demonstrating various applications.…”

Section: Introductionmentioning

confidence: 99%

“…The thiosemicarbazide containing organic compounds is one of the known and established ligands. [1] These ligands are explored due to their extraordinary ability to develop coordination compounds demonstrating various applications. Over many years, thiosemicarbazide has been the strong intermediate for developing various novel biomaterials and, therefore, widely utilized in pharmaceutical and medicinal industries.…”

Section: Introductionmentioning

confidence: 99%

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Bioactive Thiosemicarbazone Coordination Metal Complexes: Synthesis, Characterization, Theoretical analysis, Biological Activity, Molecular Docking and ADME analysis**

Jain

Vishvakarma²,

Singh

et al. 2023

Chemistry & Biodiversity

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Mn(II) and Cu(II) complexes having the formula [M(L)2]X2 of ligand, i. e., 2‐acetyl‐5‐methylfuranthiosemicarbazone were synthesized. Various analytical and spectroscopic techniques described the structure of synthesized complexes. Molar conductance confirmed the electrolytic nature of the complexes. The theoretical study of the complexes explained the structural property and reactivity. The chemical reactivity, interaction and stability of the ligand and metal complexes were studied with the help of global reactivity descriptors. MEP analysis was used to investigate the charge transfer in the ligand. The biological potency was evaluated against two bacteria and two fungi. Complexes demonstrated superior inhibitory action to ligand. The inhibitory effect was also checked at the atomic scale using molecular docking, which confirmed the experimental results. Cu(II) complex was shown to have the most inhibitory effect in experimental and theoretical studies. To check the bioavailability and drug‐likeness, ADME analysis was also done.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Bioactive Thiosemicarbazone Coordination Metal Complexes: Synthesis, Characterization, Theoretical analysis, Biological Activity, Molecular Docking and ADME analysis**

Jain

Vishvakarma²,

Singh

et al. 2023

Chemistry & Biodiversity

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Structural, DFT, Molecular Docking and Biological Activity of New Albendazole‐Norfloxacin Mixed‐Ligand Complexes: Promising Metal Complexes for Combating Microbial Resistance and Inflammation

Khalaf,

El‐Lateef,

Abdou

2024

Chemistry & Biodiversity

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This study presents a comprehensive characterization of the Fe(III)(C1) and Co(II)(C2) complexes were synthesized from the Albendazole (Alb) and Norfloxacin (Nor) ligands. The complexes exhibit remarkable thermal stability, low water solubility, and a non‐electrolytic nature, characteristics that enhance their suitability for diverse applications. Conductivity measurements indicate molar conductivities of 9.85 and 8.59 Ω−1cm²mol−1,confirming their status as neutral molecules. Fourier Transform Infrared (FTIR) spectroscopy reveals significant ligand‐metal interactions, marked by shifts in vibrational frequencies that confirm chelation, while Ultraviolet‐Visible (UV‐Vis) spectroscopy supports the identification of octahedral geometries for both complexes. Magnetic moment assessments align with their electronic configurations, and stoichiometric analysis consistently shows a 1:1:1 ratio, further validated by mass spectrometry. Thermal stability studies highlight anhydrous characteristics and distinct thermal decomposition behaviors, underscoring their structural integrity. Employing Density Functional Theory (DFT) calculations using the B3LYP functional, we evaluate the electronic properties of the ligands and their metal complexes, revealing reduced energy gaps (ΔE) of 2.29 eV for C1 and 2.15 eV for C2, significantly lower than those of the ligands (Alb: 4.61 eV, Nor: 4.17 eV), indicating enhanced reactivity and potential biological activity. Additionally, molecular electrostatic potential (MEP) maps provide insights into charge distributions, suggesting critical regions for interactions with biomolecules.

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Binding Studies Between Dinotefuran and Bovine Serum Albumin Using Multiple Analytical Approaches

Yadav,

Raman,

Sewariya

et al. 2024

ChemistrySelect

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The present study examines the interaction between bovine serum albumin (BSA) and dinotefuran utilizing spectroscopic, electrochemical, and computational approaches. The examination of fluorescence spectroscopy demonstrates the formation of a stable complex (protein‐ligand) between dinotefuran and BSA, with a binding coefficient of 3.8 × 108 M−1 and a stoichiometry of 2:1 (dinotefuran to BSA). The presence of static quenching phenomena indicates the creation of a non‐covalent compound. UV spectroscopy and circular dichroism spectroscopy confirm the development of the dinotefuran‐BSA complex. Molecular docking simulations reveal the interaction between dinotefuran and specific amino acid residues of BSA with a binding energy (B.E.) of −5.4 kcal mol−1. The stability of the dinotefuran‐BSA complex is confirmed using molecular dynamics simulations, as evidenced by extracted trajectories. Electrochemical investigations reveal a slow and continuous interaction between dinotefuran and BSA, as indicated by the steady reduction in the intensity of the dinotefuran peak over time. This thorough examination offers unique insights into the molecular interactions between dinotefuran and BSA, providing new perspectives on their binding mechanisms and implications in biological systems.

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In Vitro, In Silico, ADME and Theoretical Analysis of Mn(II) and Co(II) Complexes Derived from Methyl‐(Z)‐N′‐Carbamothioylcarbamohydrazonate Schiff Base Ligand

Cited by 8 publications

References 47 publications

Bioactive Thiosemicarbazone Coordination Metal Complexes: Synthesis, Characterization, Theoretical analysis, Biological Activity, Molecular Docking and ADME analysis**

Bioactive Thiosemicarbazone Coordination Metal Complexes: Synthesis, Characterization, Theoretical analysis, Biological Activity, Molecular Docking and ADME analysis**

Structural, DFT, Molecular Docking and Biological Activity of New Albendazole‐Norfloxacin Mixed‐Ligand Complexes: Promising Metal Complexes for Combating Microbial Resistance and Inflammation

Binding Studies Between Dinotefuran and Bovine Serum Albumin Using Multiple Analytical Approaches

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