Exploring structural and spectroscopic aspects, solvent effect (polar and non-polar) on electronic properties, topological insights, ADME and molecular docking study of thiocolchicoside: A promising candidate for antiviral and antitumor pharmacotherapy

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2025, Volume and Issue: unknown, P. 125807 - 125807

Published: Jan. 1, 2025

Language: Английский

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Deciphering Potent Protein Tyrosine Phosphatase‐1B Inhibitors Through In silico Molecular Docking, MMGBSA, and Molecular Dynamics

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(4)

Published: Jan. 1, 2025

Abstract Alzheimer's disease (AD) stands as the most prevalent progressive neurodegenerative disorder, marked by cognitive impairment, memory loss, and deficits. In present study, targeted protein tyrosine phosphatase 1B (PTP1B), a crucial enzyme involved in various signaling pathways, is associated with AD pathogenesis. Our study employs virtual screening of compounds from an extensive database. Based on docking score, molecular dynamics simulation has been performed for top three compounds, donepezil ertiprotafib comparative molecules. As result, molecules CNP0377119, CNP0390654, CNP0377195, donepezil, were identified favorable scores. Further analyses, including PRIME MMGB‐SA ADMET properties, focused standard amino acids like Asp193 Glu276. 100 ns trajectory, exhibited stability through effective binding properties ligands. These interactions included conformations hydrogen bond formations Asn193, Glu276, Lys197, Glu200, Tyr46. The π‐π stacking also observed Phe196 Phe280. allosteric inhibitor PTP1B directly attaches to WPD loop when cysteine‐phosphate intermediate its open conformation hindering closure loop, thereby inhibiting activity.

Language: Английский

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A comprehensive investigation into the spectroscopic properties, solvent effects on electronic properties, structural characteristics, topological insights, reactive sites, and molecular docking of racecadotril: A potential antiviral and antiproliferative agent

Journal of the Indian Chemical Society, Journal Year: 2025, Volume and Issue: unknown, P. 101702 - 101702

Published: April 1, 2025

Language: Английский

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Exploring Charge Transfer Complexes of Fluoroquinolone Drugs and π‐Acceptors (Picric Acid and 3,5‐Dinitrobenzoic Acid): DFT Insights Into Electronic Interactions, Thermodynamic Stability, FMOs, and NLO Properties

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(15)

Published: April 1, 2025

Abstract This research employs density functional theory (DFT) at the B3LYP/6–311G(d,p) level of to delve into intricacies charge transfer complexes (CTCs) formed between two fluoroquinolone antibiotics, norfloxacin and ciprofloxacin, serving as electron donors π‐acceptors, namely picric acid 3,5‐dinitrobenzoic acid. The study uncovers significant interactions manifested through alterations in bond lengths, so Mulliken redistribution an analysis thermodynamic stability, evidenced by binding energies (ΔE° int ) ranging from −8.33 −11.21 kcal mol −1 , alongside spontaneous complex formation indicated negative Gibbs free energy changes (‐ΔG°). investigation further corroborates its findings infrared (IR) Ultraviolet–Visible (UV–vis) spectroscopic analyses, which strongly correlate with experimental data. alignment not only substantiates theoretical vibrational modes electronic transitions computed silico but also augments reliability DFT method evaluating CTCs. Additionally, frontier molecular orbitals (FMOs) reveals that donor‐to‐acceptor occurs, accompanied a decrease HOMO‐LUMO gaps (ranging 2.85 3.68 eV). reduction indicates enhanced nonlinear optical (NLO) activity complexes. Most notably, first hyperpolarizability values (β total range 8.84 × 10 −30 17.09 esu, demonstrating these exhibit superior NLO capabilities compared urea. finding highlights their potential applicability advanced optoelectronics pharmaceutical sciences materials. In conclusion, insights gleaned this reinforce utility methods unveiling properties CTCs emphasize significance for exploration practical applications diverse scientific domains. robust consistency predictions results underscores efficacy powerful tool understanding characteristics

Language: Английский

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Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2024, Volume and Issue: 326, P. 125263 - 125263

Published: Oct. 9, 2024

Language: Английский

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Molecular structure, light harvesting effect, electronic, topological behavior and molecular docking and molecular dynamic simulation of ( Z )-1-(4-chlorophenyl)-3-(3-( E )-3-(4-chlorophenyl)-3-oxo prop-1-en-1-yl)-phenyl) prop-2-en-1-one— in-vitro assay

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: 57(10), P. 621 - 636

Published: Aug. 20, 2024

(Z)-1-(4-chlorophenyl)-3-(3-((E)-3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl)phenyl)prop-2-en-1-one (CCOP) has been explored through both experimental and theoretical investigation. The density functional theory was used to perform the computations. compound's geometrical structure optimized, comparisons were made between results calculated vibrational wavenumbers. Raman scattering active regions infrared intensities have determined. Light Harvesting Efficiency of CCOP determined be 0.88, derived from an f value 0.9735, indicating that 88% incident light can converted into influence. values for various solvents found 0.9119 (ethanol), 0.9024 (DMSO), 0.8919 (water), 0.8802 (gas). Wave function analysis identifies electron depletion areas using localization function. Through study molecular electrostatic potential Fukui functions, nucleophilic sites are discovered. Research on donor-acceptor interactions examines hyperconjugate intra- intermolecular charge transfer. antibacterial antifungal activity assay revealed moderate properties. minimum inhibitory concentration (MIC) Staphylococcus sp. Pseudomonas 750 µg/mL, while Escherichia coli Salmonella showed MIC 500 µg/mL. substance's drug-like qualities demonstrated Lipinski's criteria five, molecule is advised usage in pharmaceuticals utilizing ADMET form. Docking COOP with bacterial fungal proteins done, lowest binding energy −7.96 −6.96 kcal/mol attained 3X0V 3CHY protein. Exploiting dynamics simulations, stability compound investigated.

Language: Английский

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Comprehensive Theoretical Insights on Spectroscopic Characterization, Solvent Effect (Polar and Nonpolar) in Electronic behavior, Topological Insights, and Molecular Docking Prediction of Taurolidine

International Research Journal of Multidisciplinary Technovation, Journal Year: 2024, Volume and Issue: unknown, P. 54 - 70

Published: Nov. 11, 2024

In recent decades, sulfur-containing compounds have played a significant role in biological applications because of their unique and chemical characteristics. Taurolidine, derivative the amino acid taurine, has been characterized theoretically utilizing Density Functional Theory (DFT) at B3LYP approach along with 6-311++G(d,p) basis set. The impact solvents on electronic characteristics, Molecular electrostatic potential (MEP), Fourier Orbital (FMO) polar (water ethanol) nonpolar (toluene chloroform) analyzed. bond distances S1-C16 S1-C17 simulated 1.817 Å observed 1.743 1.739 Å, respectively. These are increased compared to other due influence sulfur atoms. distinctive vibrational wavenumbers taurolidine revealed peaks for SO2, CH2, CN, NH groups. intramolecular interactions responsible stabilizing molecular structure addressed using NBO analysis shows stabilization energy from electron-donating lone pair oxygen O6 antibonding S2-N10 19.88 KJ/mol by transition LP(3)- σ*. bonding characteristics reactive sites (electron-rich electron-poor) confirmed Mulliken MEP analysis. carbons (C17 C16) emphasize negative sulfonyl (SO2) group ortho position. topological insights, ELF LOL, were spotted Multiwfn software, highlighting localized delocalized electron regions within crystal structure. addition, docking was performed predict antagonist activity against β-catenin protein, yielding binding -6.86 KJ/mol, which confirms its antiproliferative property.

Language: Английский

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Experimental spectra, quantum chemical methods molecular docking and research on fexofenadine: Experimental and theoretical approach

Spectroscopy Letters, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 16

Published: Nov. 18, 2024

Quantum mechanical features of fexofenadine, along with various spectroscopic experimental techniques. The predicted vibrational frequencies are comparable to the obtained spectra during molecular geometry and analysis processes. Utilizing Fukui function natural bond orbital analysis, sites that react within molecule were investigated. Theoretical approach Ultraviolet outcomes then checked spectra. most stable ligand-protein interactions found using docking in a biological investigation includes different receptors. Comprehensive molecule's pharmacokinetic profile encompassed drug-likeness assessment pharmaceutical properties, while dynamics simulations probed its stability, as outlined study's title.

Language: Английский

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Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2,6‐Pyridinedimethanol

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(44)

Published: Nov. 1, 2024

Abstract An experimental and theoretical analysis of 2,6‐pyridinedimethanol (2,6‐PDM) is presented here. The DFT B3LYP methods with a 6–311++G (d,p)basis set were applied to obtain results. molecular structure the monomer dimer enhanced. estimated measured geometrical characteristics spectrum analyzed demonstrated be in close agreement one another. MEP Fukui functions gave details about reactive areas charge distribution molecule. techniques Hirshfeld method fingerprint graphs carried out investigate intermolecular relationship crystalline surfaces. Docking studies on 1BX4, 2BBW, 2I6B, 4O1L, 6TA0, TB8H proteins, drug similarity was also determined via drug‐likeness properties. stability interaction ligands receptors have been studied dynamics simulation.

Language: Английский

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DFT Analysis on Adipic Acid to Propel Creative Advancements in Supercapacitor Technology

International Research Journal of Multidisciplinary Technovation, Journal Year: 2024, Volume and Issue: unknown, P. 169 - 185

Published: Nov. 21, 2024

The increasing dependence on non-renewable resources for energy storage has accelerated the development of supercapacitor technology, which is now essential to portable devices and electric cars because its high-power density quick charge/discharge speed. Optimized geometry, weak C-H‧‧‧O hydrogen bonding interactions inside methylene groups affect bond lengths, carboxylic group in adipic acid (ADPI) shortens lengths (C14–C15 C4–C5). DFT simulations demonstrate a fair agreement experimental data. According vibrational studies, O-H C=O groups' frequencies are greatly influenced by reactive displayed -COOH derivatives. With theoretical values demonstrating significant PED contributions, these reduce stretching frequency, seen as an band at 3405 cm⁻¹ FT-IR spectra. In ADPI, atoms interact with neighboring atoms' σ* orbitals (O2-C4), (O12-C14), (C4-C5), (C14-C15), (O1-C4), (O11-C14) through lone pairs electrons localized O1 (LP2), O11 O2 (LP1), O12 (LP1); have fairly high stabilization 33.78, 17.91, 6.75, 6.75 kcal/mol, accordingly. Redox peaks increased specific capacitance scan rate revealed cyclic voltammetry study suggesting efficient electron transport, improved charge storage, encouraging prospects electrochemical applications. ADPI's appropriateness high-performance applications such supercapacitors supported impedance analysis, Nyquist plot decreased semicircle sharp low-frequency slope. This demonstrates effective transfer, ion diffusion, capacitive behavior.

Language: Английский

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