Experimental spectroscopy, eco-friendly solvents effect on transitions, reactive sites and biological research on methyl gallate – MTT assay (cytotoxicity)

Rifana, B. Aysha; Prasana, Johanan Christian; Muthu, S.; Anuradha, A.; Ahamed, Irfan

doi:10.1016/j.molliq.2022.121092

Cited by 6 publications

(2 citation statements)

References 60 publications

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“…Our findings are consistent with the literature values, as the FT-IR bands observed at 525 and 1091 cm À1 correspond to the C S stretching vibrations [41]. Moreover, our theoretical calculations corroborate with the experimental data, with PED accounting for 31% of the contribution [42].…”

Section: S Vibrationssupporting

confidence: 92%

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Kubaib,

Afroze,

Imran

et al. 2024

Int J of Quantum Chemistry

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The study is focused on examining 2,5‐Substituted 4‐Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV‐Visible data was investigated and compared with the calculated energy and oscillator strength using the TD‐DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein‐ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities.

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Section: S Vibrationssupporting

confidence: 92%

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Kubaib,

Afroze,

Imran

et al. 2024

Int J of Quantum Chemistry

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“…In the analysis of the NMR spectra for the compound, computed chemical shifts at the B3LYP/6-311++G(d,p) level were compared with experimental values to elucidate structural insights [32]. The carbonyl group (C=O) exhibited a computed 13 2) means the energy of hyperconjugative interaction (stabilization energy) b E(j)-E(i) Energy difference between donor and acceptor i and j NBO orbitals.…”

Section: Analysis Of Nmr Spectramentioning

confidence: 99%

Investigating the Potential Pharmacological Applications of 5-Hydroxy-2 (hydroxymethyl)-4H pyran-4 one through Electronic Characterization and MM-GBSA Studies for Oxidative Stress and Tyrosinase Inhibition: A Quantum Chemical Approach

Kubaib,

Afroze,

Predhanekar

2024

Turkish Computational and Theoretical Chemistry

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The study thoroughly examines the possible applications of 5 Hydroxy – 2 (hydroxymethyl) – 4 H pyran – 4 one. Through Quantum chemical analysis, the research rigorously evaluates the compound's properties, including its optoelectronics, geometrical structure, and intermolecular interactions. The geometrical structure parameters were optimized using a 6–311++G(d,p) basis set in the DFT/B3LYP method, and the resulting geometrical factors were then scaled to calculate probable vibrational wavenumbers. The Mulliken charges and MEP map were used to locate electrophilic, nucleophilic regions, and chemical reactivity was described using FMOs and Fukui function assessments. The multiwfn was employed to investigate topological analysis (surface distance projection and Hirshfeld maps). The UV-visible spectrum was used to estimate the absorption of maximum wavelengths, which was then correlated with the TD-DFT, DOS, and band structure investigations. The study also calculated parameters, including Total Energies, ZPE, Entropy, Dipole moment, and Heat Capacity for monomeric and dimeric units. Pharmacokinetics were used to determine the biological characteristics of the compound. The MM-GBSA simulation was performed, and the results suggest that this compound has the potential to be an enhancing anti-oxidant protection agent due to its high binding affinity and intermolecular interactions. These findings are crucial in developing therapeutic agents with pharmacological effects and potential toxicities.

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Molecular structure, physicochemical properties, impact of solvents ionization potential, electron occupancy, inhibition constant, and stabilization energy investigations of 4-acetamido benzoic acid

Rajasekar,

Devi,

Janani

et al. 2023

Chemical Physics Impact

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Experimental spectroscopy, eco-friendly solvents effect on transitions, reactive sites and biological research on methyl gallate – MTT assay (cytotoxicity)

Cited by 6 publications

References 60 publications

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Investigating the Potential Pharmacological Applications of 5-Hydroxy-2 (hydroxymethyl)-4H pyran-4 one through Electronic Characterization and MM-GBSA Studies for Oxidative Stress and Tyrosinase Inhibition: A Quantum Chemical Approach

Molecular structure, physicochemical properties, impact of solvents ionization potential, electron occupancy, inhibition constant, and stabilization energy investigations of 4-acetamido benzoic acid

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