Synthesis, Computational, DFT Calculations, Photophysical and Docking Studies of Novel Fluorescent Pyrimidine-Chlorothymol Hybrid as Potent Antimicrobial Agent

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: March 28, 2025

Language: Английский

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Investigation of the Quinoidal resonance effect towards chromophores in chloroform medium for organic solar cell applications: A DFT/TD-DFT study

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115217 - 115217

Published: March 1, 2025

Language: Английский

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Magneto-structural, Stabilizing Interactions, Thermal, and Molecular Docking Studies of Cu(II) Complexes with Sorbic and 3-Phenylpropanoic Acids and N-donor Ligands

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1338, P. 142346 - 142346

Published: April 14, 2025

Language: Английский

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Impact of solvation on plant-derived cyclic octapeptide alkaloid reactivity and drug suitability against target proteins implicated in leukemia: DFT, pharmacokinetics and molecular docking studies

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142504 - 142504

Published: April 1, 2025

Language: Английский

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Investigating the antimicrobial and anti-inflammatory activities of novel thiophene derivatives by in-vitro studies, molecular docking, spectral analysis, and quantum chemical calculations

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1306, P. 137810 - 137810

Published: Feb. 23, 2024

Language: Английский

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Derivative of aminoresin as potent anti-virulence agent: Synthesis, spectral (FT-IR, UV, NMR) analysis, molecular docking, effect of polar solvation dynamics, and quantum chemical investigation

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1295, P. 136744 - 136744

Published: Sept. 30, 2023

Language: Английский

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Study of new carbonitrile as an anti-muscular dystrophy agent: Crystal, vibrational spectroscopy, molecular docking, electronic and intermolecular interaction investigations by the DFT method

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1299, P. 137031 - 137031

Published: Nov. 8, 2023

Language: Английский

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Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(3)

Published: Feb. 20, 2024

Language: Английский

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Phytochemical analysis, antimicrobial and antioxidant activities of essential oils of the species Artemisia mesatlantica maire: in vitro and in silico approaches

CyTA - Journal of Food, Journal Year: 2024, Volume and Issue: 22(1)

Published: Aug. 19, 2024

In the present work, we assessed antioxidant, antibacterial, and antifungal activities of chemically defined Artemisia mesatlantica Maire (EOAM) essential oils. The GC-MS analysis EOAM showed presence active promising compounds. important antioxidant capacity through DPPH, FRAP TAC assays. in vitro antimicrobial screening that had antibacterial activity, with inhibition zones ranging from 20.67 to 38.35 mm on solid media inhibitory doses 2.34 4.78 µg/mL liquid media. It also exhibits activities, diameters 15.67 61.57 at 2.90 12.54 µg/mL. was resistant Aspergillus flavus (A. flavus). addition, molecular docking, dynamics simulations, ADMET analyses validated activities. This research suggests A. may fight drug-resistant bacteria. These results demonstrate potential produce novel solutions.

Language: Английский

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Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100338 - 100338

Published: Oct. 11, 2023

The unrelenting menace of the Lassa virus, characterized by its high mortality rate and potential for global dissemination, underscores an urgent call comprehensive eradication to safeguard public health. In light this, this research embarked on extensive investigation trans-N-feruloyltyramine (FLTM), a compound derived from Cissampelos pareira. This study encompassed thorough examination structural characteristics, utilizing spectroscopic analyses including FT-IR, UV, NMR, with aim elucidating electronic, structural, biological properties. Seamlessly integrating experimental theoretical approaches at DFT/B3LYP/def2SVP level theory in FLTM_dmso, FLTM_gas, FLTM_H2O, FLTM_MeOH solvation. Moreover, solvation dynamic simulation highlighted FLTM's heightened total energy enhanced solubility across dimethyl sulfoxide (DMSO), water (H2O), methanol (MeOH) phases, signifying efficient distribution target sites emphasizing as drug candidate. Conversely, FLTM_gas exhibited lower energy. Electronic properties further elucidated reactivity kinetic stability, FLTM_DMSO displaying lowest gap among solvents corresponding values 1.4168, 4.2159, 4.2175, 4.2749 eV. These findings mirrored compound's higher stability compared FLTM_MeOH, aligning principles chemical hardness softness. Results molecular docking introduced FLTM fever treatment candidate, surpassing Ribavirin binding affinities virus receptors. energies -6.5 kcal/mol, -7.2 -8.2 kcal/mol 7UOT, 3MX5, 3MX2, respectively, establishing interactions crucial amino acid residues. strongly advocate efficacy, meriting vitro vivo investigations clinical validation.

Language: Английский

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