Interaction between antidepressant drug trazodone with double-stranded DNA: Multi-spectroscopic and computational analysis

International Journal of Biological Macromolecules, Год журнала: 2024, Номер 277, С. 134113 - 134113

Опубликована: Июль 22, 2024

Язык: Английский

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Binding Mechanism Between Iron‐Related Proteins (Catalase and Transferrin) and Favipiravir

ChemistrySelect, Год журнала: 2025, Номер 10(7)

Опубликована: Фев. 1, 2025

Abstract The study of protein‐drug interactions has become important in describing drug properties. Favipiravir ( Fav ) is an RNA polymerase inhibitor used to treat a wide range influenza viruses. This drug, which taken orally, can be quickly and widely absorbed the body. Here, interaction with two Fe‐related proteins, Catalase (CAT) Transferrin (TF), was investigated by spectroscopic molecular docking methods. results showed that strongly interact Fe‐proteins quench their intrinsic fluorescence through static mechanism. affinity CAT TF almost close each other order 10 6 M −1 K b = 9.54 × for ‐TF 10.71 ‐CAT at 310 K). binding proteins changed conformation some extent stability decreased. Molecular best site on both along types involved. Hydrogen bonds van der Waals were predominant forces observed between proteins. Accessible surface area supports successful CAT.

Язык: Английский

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Augmenting nisin antibacterial activity: in-vitro analysis with 1-alkyl-1-methylpyrrolidin-1-ium bromide

Chemical Papers, Год журнала: 2025, Номер unknown

Опубликована: Март 12, 2025

Язык: Английский

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Effect of muscle relaxant drug chlorzoxazone on the conformational stability and activity of bovine serum albumin: a spectroscopic and computational study

Journal of Biomolecular Structure and Dynamics, Год журнала: 2025, Номер unknown, С. 1 - 12

Опубликована: Март 26, 2025

The commonly used muscle relaxant chlorzoxazone (CZZ) is basic in nature and binds to acidic alpha-1-glycoprotein, affecting the levels of albumins as well lipoproteins body. This can impact biological half-life drug interfere with its therapeutic requirements. Herein, we have shown CZZ on structure bovine serum albumin (BSA), a transport protein, through various spectroscopic techniques like UV-vis absorption, steady state emission, synchronous fluorescence, also circular dichroism (CD). Fluorescence results reveal contribution hydrogen bonding van der Waal forces for formation complex. Site marker experiments were performed using ibuprofen indomethacin site I II BSA, respectively, understand competitive binding. UV-visible show decrease absorbance BSA by subsequent addition hypsochromic shift spectra. CD an increase BSA's α-helical content presence CZZ, indicating higher folding protein's secondary structure. Computational analysis molecular docking MD simulations validates binding hence, support experimental findings.

Язык: Английский

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In Silico Structural and Functional Insight into the Binding Interactions of the Modeled Structure of Watermelon Urease with Urea

ACS Omega, Год журнала: 2023, Номер 9(2), С. 2272 - 2285

Опубликована: Дек. 30, 2023

Urease (EC 3.5.1.5) is an amidohydrolase. This nickel-dependent metalloenzyme converts urea into NH3 and CO2. Despite their vital role in plants, the structure function of watermelon (Citrullus lanatus) urease are unknown. We used third- fourth-generation gene prediction algorithms to annotate C. lanatus sequence this investigation. The solved from Canavalia ensiformis (PDB ID: 4GY7) was utilized as a template model identify target 3-D unknown for first time. Cluretox, intrinsic disordered area identical Jaburetox, also found. docked with study atom interaction, amino acid interactions, binding analyses urease–urea complex at 3.5 Å. found that acids His517, Gly548, Asp631, Ala634, Thr569, His543, Met635, His407, His490, Ala438 bind urea. To molecular basis mode action urease, dynamics simulation performed RMSD, RMSF, Rg, SAS, H-bond were done. calculated free energy (ΔG) urea–urease 100 ns using MM/PBSA method −7.61 kJ/mol. Understanding its catalytic principles helps scientists construct more efficient enzymes, tailor fertilization boost agricultural output, create sustainable waste management solutions.

Язык: Английский

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Inhibition of toll-like receptor 4 activation by apigenin and chrysin via competition for sites and conformational changes

International Journal of Biological Macromolecules, Год журнала: 2023, Номер 252, С. 126415 - 126415

Опубликована: Авг. 19, 2023

Язык: Английский

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Mechanistic exploration of Perfluorooctanoic Acid-Induced Hen egg white lysozyme aggregation at physiological Conditions: Spectroscopic and thermodynamic insights

Journal of Molecular Liquids, Год журнала: 2024, Номер 408, С. 125255 - 125255

Опубликована: Авг. 1, 2024

Язык: Английский

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Binding Interaction of Coumarin Derivative Daphnetin with Ovalbumin: Molecular Insights into the Complexation Process and Effects of Metal Ions and pH in the Binding and Antifibrillation Studies

Molecular Pharmaceutics, Год журнала: 2024, Номер 21(9), С. 4708 - 4725

Опубликована: Авг. 8, 2024

This study investigates the interaction between daphnetin and ovalbumin (OVA) as well its potential to inhibit OVA fibrillation using both spectroscopic computational analysis. A moderate binding affinity of 1 × 104 M–1 was observed daphnetin, with a static quenched mechanism identified during fluorescence quenching processes. Metal ions' (Cu2+ Zn2+) presence led an increase in affinities toward OVA, mirroring similar trend pH variation. Synchronous 3D studies indicated polarity microenvironment surrounding Trp residues binding. Interestingly, circular dichroism Fourier transform infrared showed significant change secondary structure upon daphnetin. The efficacy inhibiting protein confirmed through thioflavin T Congo Red assays along microscopic imaging thermodynamic assessment positive ΔH° [+(29.34 ± 1.526) kJ mol–1] ΔS° [+(181.726 5.465) J values, indicating hydrophobic forces, while negative ΔG° signifies spontaneous interactions. These experimental findings were further correlated analysis, revealing dynamics within site OVA.

Язык: Английский

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Investigating the Inhibition of Diindolylmethane Derivatives on SARS‐CoV‐2 Main Protease

Journal of Molecular Recognition, Год журнала: 2024, Номер unknown

Опубликована: Сен. 2, 2024

ABSTRACT The SARS‐CoV‐2 main protease (Mpro) is an essential enzyme that promotes viral transcription and replication. Mpro conserved nature in different variants its nonoverlapping with human proteases make it attractive target for therapeutic intervention against SARS‐CoV‐2. In this work, the interaction mechanism between diindolylmethane derivatives was investigated by molecular docking, enzymatic inhibition assay, UV–vis, fluorescence spectroscopy, circular dichroism spectroscopy. Results of IC 50 values show 1p (9.87 μM) strongest inhibitor which significantly inhibited activity Mpro. binding constant (4.07 × 10 5 Lmol −1 ), quenching (5.41 thermodynamic parameters indicated mode static quenching, driving forces are hydrogen bond van der Waals force. influence structure on investigated. Chlorine atoms methoxy groups favorable derivative inhibitors This work confirms changes microenvironment , provides clues design potential inhibitors.

Язык: Английский

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Elucidating the significance of molecular interaction between sulphur doped zinc oxide nanoparticles and serum albumin using multispectroscopic approach

Journal of Molecular Recognition, Год журнала: 2023, Номер 36(11)

Опубликована: Сен. 11, 2023

Ingenious nanomaterials with improved biocompatibility and multifunctional properties are gaining vital significance in biomedical applications, including advanced drug delivery nanotheranostics. In a biological system, these nanoparticles interact serum proteins forming dynamic corona that affects their or toxicological producing undesirable effects. Thus, the current study focuses on synthesis of sulphur-doped zinc oxide (ZnO/S NPs) characterizing mechanism interaction using multispectroscopic approach. ZnO/S NPs were synthesized by employing co-precipitation approach characterized various analytical techniques. The results studies demonstrated albumins via static quenching process. Analysis thermodynamic parameters (ΔG, ΔH ΔS) revealed binding process is spontaneous, exothermic van der Waals force hydrogen bonding plays major role. tyrosine residue bovine albumin was established synchronous fluorescence spectroscopy. addition, UV-visible, circular dichroism, Fourier transform infrared, Forster's resonance energy transfer theory light scattering spectroscopic inducing conformational changes secondary structure reducing α-helix content.

Язык: Английский

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