Interaction of food colorant indigo carmine with human and bovine serum albumins: A multispectroscopic, calorimetric, and theoretical investigation

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 259, P. 129143 - 129143

Published: Jan. 3, 2024

Language: Английский

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A hybrid nanoparticle-protein hydrogel system for prolonged local anesthesia

Biomaterials, Journal Year: 2024, Volume and Issue: 306, P. 122494 - 122494

Published: Feb. 1, 2024

Language: Английский

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Mixed ligand approach for novel hydrazide copper(II) complexes: Structural aspects, theoretical investigation and their biological evaluation

Applied Organometallic Chemistry, Journal Year: 2023, Volume and Issue: 37(7)

Published: April 24, 2023

In this paper, two novel Cu(II) complexes [CuL( S‐ 1‐amino‐2‐propanol)] (R1) and S ‐2‐amino‐1‐propanol)] (R2) have been synthesized characterized using Fourier transform infrared (FT‐IR), thermogravimetric analysis (TGA), high‐resolution mass spectrometry (HR‐MS), scanning electron microscopy (SEM) single crystal X‐ray diffraction (SCXRD) technique. The single‐crystal XRD analyses show that compounds R1 R2 crystallized in triclinic monoclinic systems with P‐1 P2 1 space groups, respectively. τ5 parameter values of confirmed distorted square pyramidal geometry around centre. possess 2D polymeric chains (4,4)IIIa 2C1 topology, non‐covalent interactions electrostatic properties were investigated Hirshfeld surface density functional theory (DFT). DFT calculations revealed higher stability over . presence strong hyper conjugative carbon–carbon carbon–nitrogen bonds has by natural bond orbital (NBO) analysis. Time‐dependent (TD)‐DFT also performed to determine the excited state properties. Based on theoretical calculations, simulated spectra showed absorption maxima at 506 743 nm for both complexes. Antimicrobial assays is significantly antimicrobial against Pseudomonas aeruginosa 512 256 μg/mL Staphylococcus aureus , correspondingly. Serum binding studies confirm existence instinctive bonding due negative account ∆G, ∆S ∆H obtained from thermodynamics studies. silico molecular dynamics docking approaches used validate experimental findings anti‐microbial assay serum A high dock score energy former bacterial protein. It was found protein‐ligand complex remained stable throughout dynamic simulation process, substantial between bovine albumin observed.

Language: Английский

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Evaluation of the interaction between antiviral drug and DNA/BSA via comprehensive multispectral methods and molecular docking studies

Journal of Photochemistry and Photobiology A Chemistry, Journal Year: 2023, Volume and Issue: 445, P. 115073 - 115073

Published: Aug. 9, 2023

Language: Английский

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Advancing Pyrrole Synthesis through DDQ Catalysis: A Comprehensive Research Incorporating DFT, ADMT, and Molecular Docking Analysis

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(2)

Published: Jan. 11, 2024

Abstract The construction of pyrroles is an important heterocyclic group comprising many compounds with interesting properties that have led to numerous applications in various fields. We delineate a new synthetic method for the rapid tree‐substituted from readily available ketoximes as starting materials and also mechanism has been proposed. It presented substituted were efficiently synthesized high yields (up 81 % yield) through cyclization reaction mediated by 2,3‐dichlor‐5,6‐dicyanobenzoquinone (DDQ). Utilizing this protocol pyrrole derivatives diethyl acetylene dicarboxylate (DEAD). then developed dehydrogenation formation, studied detail, all analyzed detail spectroscopic techniques (FT‐IR, 1H NMR, 13CNMR) which compared computational data estimated at B3LYP/6‐311G** level. thermochemical electronic evaluated after optimizing confirming equilibrium structures. ADMT scores considered estimate/elucidate possible bioavailability tendencies well toxicity. In addition, interactions optimized molecules molecular docking methods against BSA “Bovine Serum Albumin” LIF “Leukemia Inhibitory Factor”. results obtained study will ideally provide fundamental source contemporary drug design terms both key underlying reactivity features

Language: Английский

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Evaluating the Interaction between the Antineoplastic Drug Bexarotene and Double‐stranded DNA Using Electrochemical, Spectroscopic, and Molecular Docking Studies

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(13)

Published: April 1, 2025

Abstract Developing precise, quick, and affordable calf thymus double stranded deoxyribonucleic acid, ct‐dsDNA, detection methods understanding the structural alterations of ct‐dsDNA following exposure to antineoplastic drugs is extraordinarily prominent. In this context, destination search thrive an electrochemical biosensor quantify bexarotene (BEX) elucidate its DNA interaction mechanism. The mechanism between BEX was analyzed by differential pulse voltammetry, fluorescence spectroscopy, molecular docking analysis. experiment results indicated a significant interplay as seen reduced oxidation signals deoxyadenosine (dAdo) deoxyguanosine (dGuo) in presence BEX. binding constant value ( K b ) computed 2.33×10 4 L/mol at room temperature using spectrofluorimetric measurements. Also, quantitative evaluation thermodynamic data (Δ S = −10.24 cal mol −1 ΔH −18.17 kcal for – complex predicted contribution van der Waals interplays hydrogen bonds BEX–ct‐dsDNA, did analysis, energy with −7.2 , it creates one powerful inter‐molecular bond besides interactions.

Language: Английский

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Biophysical Insights into Phycocyanin Binding and Antiglycation Activity with Bovine Serum Albumin

Natural Product Communications, Journal Year: 2025, Volume and Issue: 20(4)

Published: April 1, 2025

Background & Objectives: Protein glycation results in advanced end-products (AGEs), contributing to degenerative diseases. Phycocyanin (PC), a natural antioxidant, has potential reduce glycation-induced damage. This study evaluates the binding interaction of PC with bovine serum albumin (BSA), its antiglycation efficacy, and associated thermodynamic properties. Methods: BSA at concentration 0.3 mg/mL was titrated range 0 50 μM. Fluorescence emission spectra between 300 500 nm were measured excitation wavelength 280 using spectrofluorometer Peltier temperature control, set 25, 30, 37 °C. Binding constants, quenching parameters, values calculated. The evaluated by measuring protein carbonyl content, fructosamine levels, AGE-specific fluorescence. Results: analysis demonstrated dynamic mechanism, exhibiting increased efficiency elevated temperatures. constants confirmed strong BSA, driven hydrophobic forces, negative ΔG indicating spontaneity. Antiglycation assays revealed reduced levels carbonyls, AGE formation. Conclusions: demonstratesstrong through interactions effectively inhibits glycation-related modifications, highlightingits as therapeutic agent against disorders.

Language: Английский

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Investigating sulfonamides - Human serum albumin interactions: A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking

Biochemical and Biophysical Research Communications, Journal Year: 2023, Volume and Issue: 683, P. 149108 - 149108

Published: Oct. 11, 2023

Language: Английский

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Synthesis, cytotoxic evaluation, and binding studies of novel Sulphamethoxazole-based Cyanoacrylamides as potential antitumor agents

Results in Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 102119 - 102119

Published: Feb. 1, 2025

Language: Английский

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Protein interactions, molecular docking, antimicrobial and antifungal studies of terpyridine ligands

Journal of Biomolecular Structure and Dynamics, Journal Year: 2022, Volume and Issue: 41(20), P. 11274 - 11285

Published: Dec. 23, 2022

Resistance to antibiotics/antibacterials/antifungals in pathogenic microbes has been developing over the past few decades and recently become a commonplace public-health peril. Thus, alternative nontoxic potent antibiotic agents are covertly needed control antibiotic-resistant outbreaks. In an effort combat challenges posed by co-occurrence of multidrug resistance, two terpyridine ligands 4'-(4-N,N'-dimethylaminophenyl)-2,2':6',2″-terpyridine (L1) 4'-(4-tolyl)-2,2':6',2″-terpyridine (L2) have designed, prepared confirmed their structure spectral studies. Thereafter, antimicrobial assay was performed against gram positive negative bacterial strains along with fungal strains. Both compounds L1 L2 exhibited remarkable inhibitory activities bacteria, Escherichia coli Staphylococcus aureus at MIC values 6.25 3.125 µg/ml, respectively. addition, silico molecular docking studies were ascertained DNA gyrase demethylase. Furthermore, both could bind Bovine Serum Albumin (BSA) protein binding interaction studied help UV-Visible fluorescence spectroscopy. While BSA unperturbed presence L2, addition solution resulted significant quenching. The constant calculations different temperature that quenching between is predominantly static nature. toxicity checked using Drosophila melanogaster. analysis suggest dyes non-cytotoxic nature.Communicated Ramaswamy H. Sarma.

Language: Английский

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