The influence of Hf (IV) metal chelation on the charge transfer and optoelectronic characteristics of Piceatannol as potential organic semiconductors: A theoretical study

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1235, С. 114570 - 114570

Опубликована: Март 19, 2024

Язык: Английский

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Comprehensive analysis of Indacaterol and Theophylline molecules: insights from DFT, FTIR, Raman, UV, molecular docking, and ADMET studies

Spectroscopy Letters, Год журнала: 2024, Номер 57(9), С. 499 - 526

Опубликована: Июль 30, 2024

In this study, the structural, vibrational, and biological properties of Indacaterol Theophylline were thoroughly investigated using quantum chemical spectroscopic methods, then compared with experimental FTIR, Raman, UV–Vis data. The analysis revealed that electronegative oxygen nitrogen atoms in both molecules facilitate charge transfers, resulting shortening C–C bonds. HOMO–LUMO energy gaps found to be 4.298 eV for 5.170 Theophylline, indicating is more bioactive. electrophilic index values suggest electrophilic, potentially offering a higher affinity protein binding. Molecular electrostatic potential surface maps indicated regions are concentrated near atoms, which was corroborated by molecular docking analysis. Binding affinities COVID-19 main protease proteins calculated, showing Indacaterol. Drug likeness, physicochemical, ADMET results have favorable pharmacokinetic profiles comply Lipinski's Rule Five, effective absorption distribution. Overall, study suggests could function as inhibitors against SARS-CoV-2 proteins, being effective.

Язык: Английский

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The effect of the oxygen dangling on the thermoelectric properties of organic Thienoisoindigo single-molecule junction

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(12)

Опубликована: Ноя. 21, 2024

Язык: Английский

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