Computational Molecular Docking, Voltammetric and Spectroscopic DNA Interaction Studies of 9N-(Ferrocenylmethyl)adenine

Lanez, Elhafnaoui; Bechki, Lazhar; Lanez, Touhami

doi:10.23939/chcht13.01.011

Cited by 6 publications

(3 citation statements)

References 39 publications

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“…Subsequently, the docking pose with the superior binding affinity score (kcal/mol) was designated as the primary orientation for each ligand against GR. The most favourable poses with the lowest docking energy (Lanez et al, 2019b;Khennoufa et al, 2021;Laraoui et al, 2023) were chosen and employed in the analysis of docking binding interactions. Visualization of the docking interactions was performed using the PLIP webserver (Protein-Ligand Interaction Profiler) (Salentin et al, 2015;Li et al, 2019).…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Synthesis, characterization, cyclic voltammetry, and molecular docking studies of the antioxidant activities of superoxide anion radicals towards meso-tetramethophenyl-porphyrin and meso-tetrabiphenyl-porphyrin

ZERROUK,

BECHKI,

LANEZ

et al. 2024

Not Sci Biol

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The investigation employed cyclic voltammetry (CV) assays to assess the scavenging efficacy of two recently developed compounds, namely meso-tetramethophenyl-porphyrin TPPH2(o-methyl) and meso-tetrabiphenyl-porphyrin (TbiPPH2), against the superoxide anion radical ( ). The IC50 values derived from the CV assays indicated significant scavenging activity for both compounds, with TbPPH2 exhibiting superior potency (85.79 ± 0.11 µg ml-1) compared to the standard antioxidant alpha-tocopherol (353.27 ± 3.21 µg ml-1). Additionally, molecular docking simulations elucidated the interaction of the investigated compounds with specific amino acid residues of glutathione reductase through hydrogen bonding and hydrophobic interactions. The in vitro and in silico results were concordant, highlighting TbiPPH2 as the least active compound against glutathione reductase, boasting the highest inhibitory concentration of 0.63 μM and the lowest docking score of -35.36 kJ mol-1, thus positioning it as a promising candidate for antioxidant applications.

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Section: Molecular Docking Studiesmentioning

confidence: 99%

Synthesis, characterization, cyclic voltammetry, and molecular docking studies of the antioxidant activities of superoxide anion radicals towards meso-tetramethophenyl-porphyrin and meso-tetrabiphenyl-porphyrin

ZERROUK,

BECHKI,

LANEZ

et al. 2024

Not Sci Biol

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“…After that many ferrocene-modified nucleosides were described [7,18]. In addition, the anticancer activity of the FcMeNb was evaluated in vitro and in vivo using electrochemical and spectroscopic assays [6,19]. FcMeNb also have been used as a useful set of building blocks for supramolecular chemistry due to their capacity for base-pair hydrogen bonding allied with redox properties [7].…”

Section: Introductionmentioning

confidence: 99%

Ferrocenylmethylnucleobases Synthesis, DFT Calculations, Electrochemical and Spectroscopic Characterization

Lanez¹,

Bechki²,

Lanez³

2020

Ch&Cht

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Three ferrocenylmethylnucleobases (FcMeNb) were synthesized and characterized by cyclic voltammetry, electronic absorption, FT-IR and NMR spectroscopy. The energy of frontier molecular orbitals was determined using DFT/B3LYP method combined with 6-311++G(d,p) basis set in acetonitrile. The lower standard rate constant values of the FcMeNb compounds as compared to ferrocene indicated slower electron transfer kinetics.

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“…The pharmacochemistry of ferrocene derivatives has attracted the attention of many scientists, and their study has been encouraged by potential biological applications [25][26][27]. Many ferrocene derivatives that have been studied in the last decade show important biological activities, such as cytotoxic [28][29][30], antimicrobial [31,32] and antitumor [33][34][35][36][37][38] activities.…”

Section: Introductionmentioning

confidence: 99%

BSA-binding studies of 2- and 4-ferrocenylbenzonitrile: voltammetric, spectroscopic and molecular docking investigations

Benamara

Lanez

2020

J. Electrochem. Sci. Eng.

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The binding affinity of 2-ferrocenylbenzonitrile (2FBN) and 4-ferrocenylbenzonitrile (4FBN) with bovine serum albumin (BSA) has been investigated by cyclic voltammetry, absorption spectroscopy and molecular modelling techniques. The results indicated that both of the two derivatives could bind to BSA and cause conformational changes with the order 2FBN > 4FBN. The voltammetric behavior of 2FBN and 4FBN before and after the addition of the BSA suggests that the redox process is kinetically controlled by the diffusion step, and demonstrated that the diffusion coefficients of the 2FBN-BSA and 4-FBN-BSA adducts are lower than that of the free compounds. Furthermore, molecular docking suggested that the binding mode of the two compounds to BSA is of hydrophobic and hydrogen bond interactions, moreover the ligand 2FBN additionally show a π-cation interaction.

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Computational Molecular Docking, Voltammetric and Spectroscopic DNA Interaction Studies of 9N-(Ferrocenylmethyl)adenine

Cited by 6 publications

References 39 publications

Synthesis, characterization, cyclic voltammetry, and molecular docking studies of the antioxidant activities of superoxide anion radicals towards meso-tetramethophenyl-porphyrin and meso-tetrabiphenyl-porphyrin

Synthesis, characterization, cyclic voltammetry, and molecular docking studies of the antioxidant activities of superoxide anion radicals towards meso-tetramethophenyl-porphyrin and meso-tetrabiphenyl-porphyrin

Ferrocenylmethylnucleobases Synthesis, DFT Calculations, Electrochemical and Spectroscopic Characterization

BSA-binding studies of 2- and 4-ferrocenylbenzonitrile: voltammetric, spectroscopic and molecular docking investigations

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