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

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 277, P. 134113 - 134113

Published: July 22, 2024

Language: Английский

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Experimental and Computational Characterisation of the Molecular Interactions between 1‐Butyl‐1‐methyl‐pyrrolidin‐1‐ium bis(trifluoromethanesulphonyl)imide and Human Serum Albumin

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(1)

Published: Jan. 4, 2023

Abstract Recently, ionic liquids (ILs) have emerged as a therapeutic agent for industrial‐based pharmacology. In this regard, the current study highlights key aspects of IL, (1‐butyl‐1‐methyl‐pyrrolidine‐1‐ium bis(trifluoromethanesulphonyl)imide), [Pyr C 4 NTf 3 − ] such pharmacodynamics and pharmacokinetics. We performed detailed experimental computational analysis with human serum albumin (HSA) using various spectroscopic techniques viz . UV‐vis, steady‐state fluorescence, synchronous time‐resolved anisotropy tensiometry along molecular docking. Absorption emission spectral studies revealed complex formation between HSA where binding constant ( K b ) was found to be 5.5×10 Lmol −1 Thermodynamic parameters, Gibb's free energy change (Δ G ), molar enthalpy H entropy S that process is spontaneous, driven involvement hydrogen bond van der Waal forces play major role. Further, CD spectroscopy ANS experiment showed stability in presence ]. A site marker suggested occurred at II which well supported by docking study. Also, MD simulation done formed The might help utilizing ], IL pharmaceutical industries.

Language: Английский

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Biophysical Analysis of Potential Inhibitors of SARS-CoV-2 Cell Recognition and Their Effect on Viral Dynamics in Different Cell Types: A Computational Prediction from In Vitro Experimental Data

ACS Omega, Journal Year: 2024, Volume and Issue: 9(8), P. 8923 - 8939

Published: Feb. 14, 2024

Recent reports have suggested that the susceptibility of cells to SARS-CoV-2 infection can be influenced by various proteins potentially act as receptors for virus. To investigate this further, we conducted simulations viral dynamics using different cellular systems (Vero E6, HeLa, HEK293, and CaLu3) in presence absence drugs (anthelmintic, ARBs, anticoagulant, serine protease inhibitor, antimalarials, NSAID) been shown impact recognition spike protein based on experimental data. Our revealed simulated cell was similar across all tested systems. Notably, CaLu3 exhibited highest infection, due other than ACE2, which may account a significant portion observed susceptibility. Throughout study, compounds showed thermodynamically favorable stable binding protein. Among compounds, anticoagulant nafamostat demonstrated most characteristics terms thermodynamics, kinetics, theoretical antiviral activity, potential safety (toxicity) relation protein-mediated infections lines. This study provides mathematical bioinformatic models aid identification optimal lines compound evaluation detection, particularly studies focused repurposed their mechanisms action. It is important note these observations should experimentally validated, research expected inspire future quantitative experiments.

Language: Английский

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Influence of Pyrrolidinium-Based Ionic Liquid on the Interfacial Activity and Droplet Leaf Surface Wettability of Nitenpyram: Experimental and Theoretical Approach

ACS Agricultural Science & Technology, Journal Year: 2024, Volume and Issue: 4(7), P. 723 - 734

Published: June 21, 2024

Effective pesticide utilization is an essential matter that needs attention, owing to the vast usage of pesticides worldwide. Herein, a pyrrolidinium-based ionic liquid (IL) 1-hexyl-1-methylpyrrolidinium bromide [PyrC6]Br– was chosen solve purpose adjuvant enhance surface activity and wettability nitenpyram (NTP). The critical micellar concentration IL-NTP evaluated using tension spectrophotometric techniques, viz., UV–visible steady state fluorescence. ΔGads0 ΔGmic0 were also calculated, it found adsorption process favored over micellization. sizes stability aggregates analyzed DLS zeta potential measurements, respectively, which indicated optimum for when IL present at its cmc value. be enhanced as compared NTP in aqueous solution by evaluating on various crop leaves static contact angle measurements. Further, DFT calculations performed revealed complex formation between thermal physiochemical parameters obtained bind through electrostatic interactions. Our results suggest improved effect NTP, could help developing composition might result better crops.

Language: Английский

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

Chemical Papers, Journal Year: 2025, Volume and Issue: unknown

Published: March 12, 2025

Language: Английский

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Binding Study of Antibacterial Drug Ciprofloxacin with Imidazolium-Based Ionic Liquids Having Different Halide Anions: A Spectroscopic and Density Functional Theory Analysis

ACS Omega, Journal Year: 2023, Volume and Issue: 8(45), P. 42699 - 42710

Published: Nov. 1, 2023

Herein, we have shown the interaction of an antibiotic drug ciprofloxacin (CIP) with three surface-active ionic liquids (ILs), having same cation and different anions, namely, 1-decyl-3-methylimidazoliumtetrafluoroborate [C10mim][BF4], 1-decyl-3-methylimidazolium bromide [C10mim][Br], chloride [C10mim][Cl]. This study has been performed by exploiting various spectroscopic techniques such as steady-state fluorescence, time-resolved UV-visible spectroscopy. The fluorescence emission CIP ILs was at concentrations all ILs. spectra decreased in presence ILs, suggesting complex formation between CIP-IL. effect on exploited terms quenching binding parameters. Further, validated technique measuring average lifetime (τavg) τavg value changed addition which suggests also confirmed spectroscopy results for evaluating thermodynamic parameters CIP-IL interactions, isothermal titration calorimetry (ITC) performed. ITC experiment yielded parameters, ΔH (change enthalpy association), ΔG (Gibbs free energy change), ΔS (entropy constant (Ka). driven revealed that interactions are spontaneous nature enthalpy-driven, involving hydrophobic forces. classical density functional theory (DFT) calculations were performed, provided deep insight formation.

Language: 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, Journal Year: 2023, Volume and Issue: 9(2), P. 2272 - 2285

Published: Dec. 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.

Language: Английский

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Tyrosinase inhibition, molecular docking and molecular dynamics simulation studies of anthraquinone derivative from aloe vera as potential pigmentation dermatosis and anti-food browning agent

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: 57(8), P. 452 - 468

Published: July 4, 2024

Language: Английский

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Bioinformatics study of selective inhibitor from <i>Garcinia mangostana</i> L. tackle HIV‑1 infection

Food systems, Journal Year: 2024, Volume and Issue: 6(4), P. 471 - 476

Published: Jan. 14, 2024

HIV has a host cell, T‑cell lymphocytes with CD4+ receptors. drugs have the inhibitory activity on HIV‑1 protease by producing chemical bonding interactions such as hydrogen and hydrophobic. However, some cases show long-term side effects that may be harmful from use of synthetic antiretrovirals. This requires new innovations to make based natural resources or alternative medicine for handling these cases. Natural-based are claimed reduce produced. Garcinia mangostana L. queen fruit is widely found in Southeast Asia. Many parts this plant, fruits, used traditional medicine. Research vitro vivo approaches reveals mangostin compounds can an antiviral candidate. main garciniaxanthone, garcinone A, mangostin. study uses reveal molecular mechanism through inhibition bioinformatics approach. In silico methods druglikeness, docking, interactions, visualization, dynamic simulation. Garciniaxanthon B, beta-mangostin potential antiretroviral agents treatment infection. The three predicted inhibit more negative binding affinity score, form ligand-protein complexes van der Waals, hydrogen, pi/alkyl/anion/ sigma bonds, stable bonds drug-like molecules.

Language: Английский

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

Journal of Molecular Recognition, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 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.

Language: Английский

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