Synthesis, Spectroscopic (FT‐IR, FT‐Raman), Electronic Properties and Molecular Docking Studies of 1‐(2, 6‐dibromo‐4‐methyl‐phenoxymethyl)‐benzo[f]chromen‐3‐one

ChemistrySelect, Год журнала: 2023, Номер 8(25)

Опубликована: Июль 3, 2023

Abstract Herein, 1‐(2,6‐dibromo‐4‐methyl‐phenoxymethyl)‐benzo[f]chromen‐3‐one (DBMPBC) is chosen to be thoroughly investigated in terms of structural, spectroscopic (FT‐IR, FT‐Raman) and molecular electronic properties based on density functional theory (DFT). The title molecule synthesized by the reaction 5,6‐benzo‐4‐bromomethylcoumarin with 2,6‐dibromo‐4‐methylphenol presence anhydrous potassium carbonate dry acetone. All computational studies for selected structure are carried out at theoretical level DFT/B3LYP/6‐311++G (d, p). theoretically determined geometrical parameters from optimized experimental values compared each other confirm structural molecule. vibrational wavenumbers studied FT‐IR FT‐Raman spectral techniques both methods other. detailed assignments assigned through potential energy distribution method VEDA. MEP surface analysis order identify sites electrophilic nucleophilic attack. Natural Bond Orbital (NBO) study significantly verified existence intermolecular interactions stability reactivity estimated HOMO‐LUMO energies. Molecular docking investigations simulate inhibitory impact against VEGFR2 (PDB: 2XIR) PI3K 2RDO) receptors anti‐angiogenic therapy treatment NSCLC. ADMET toxicity conducted.

Язык: Английский

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Synthesis, Cytotoxic Activity and In Silico Study of Novel Dihydropyridine Carboxylic Acids Derivatives

International Journal of Molecular Sciences, Год журнала: 2023, Номер 24(20), С. 15414 - 15414

Опубликована: Окт. 21, 2023

To aid the possible prevention of multidrug resistance in tumors and cause lower toxicity, a set sixteen novel dihydropyridine carboxylic acids derivatives 3a-p were produced; thus, activation various ynones with triflic anhydride was performed, involving nucleophilic addition several bis(trimethylsilyl) ketene acetals, achieving good yields requiring easy workup. The target molecules unequivocally characterized by common spectroscopic methods. In addition, two tested compounds (3a, 3b) selected to perform silico studies due highest cytotoxic activity towards HCT-15 cell line (7.94 ± 1.6 μM 9.24 0.9 μM, respectively). Employing theoretical calculations density functional theory (DFT) using B3LYP/6-311++G(d,p) showed that molecular parameters correlate adequately experimental results. contrast, predictions employing Osiris Property Explorer 3a 3b present physicochemical characteristics would likely make it an orally active drug. Moreover, performance Docking proteins related apoptosis pathway allowed proposal which could interact PARP-1 protein. Pondering obtained results (synthesis, silico, activity) compounds, they can be judged as suitable antineoplastic agent candidates.

Язык: Английский

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Experimental and theoretical Investigation on vibrational, electronic and docking characteristics of 1-(3-nitro-phenyl)-5-phenyl-penta-2,4-dien-1-one (1NP5PP)

Canadian Journal of Physics, Год журнала: 2024, Номер 102(12), С. 656 - 670

Опубликована: Авг. 26, 2024

The 1-(3-nitro-phenyl)-5-phenyl-penta-2,4-dien-1-one (1NP5PP) molecule is subjected to detailed spectroscopic investigation by analyzing the spectra obtained FT-IR and FT-Raman methods. computational analysis were performed at DFT level using B3LYP/6-311++G(d, p) basis set. With support of potential energy distribution entire vibrational assignment was conducted. A frontier molecular orbital study reveals gap small for molecule. Molecular electrostatic surface shows that highest electronegative around oxygen atom in ethylenic bridge electropositive region spreads through all hydrogen atoms Natural bond orbital, nonlinear optical analysis, Fukui function studies conducted present electron reactive site on analyzed localization localized locator analysis. In docking interaction observed between MPRO 1NP5PP ligand good degree inhibition. above mentioned analogy reflects has adequate biological properties.

Язык: Английский

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Synthesis, GC-MS, Spectroscopic, chemical absorption nature in various solvent, chemical reactivity, topology analyses and Molecular docking evaluation of 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R): A first principle study

Journal of the Indian Chemical Society, Год журнала: 2024, Номер 102(1), С. 101518 - 101518

Опубликована: Дек. 9, 2024

Язык: Английский

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Theory and computation of nuclear shielding

The Royal Society of Chemistry eBooks, Год журнала: 2022, Номер unknown, С. 1 - 15

Опубликована: Ноя. 14, 2022

The selected research papers on theoretical aspects of nuclear magnetic shielding published from 1 January to 31 December 2021 are shortly reviewed in this chapter. Among the reported studies mainly density functional theory (DFT) predictions for free molecules, as well solution, modeled by polarizable continuum model (PCM). calculations solids getting more common period time. Due their relatively high computational price, number ab initio and high-level calculated shieldings is significantly lower. In several reports results additionally improved inclusion zero-point vibration temperature correction (ZPVC TC), As before, most have been performed using non-relativistic approach.

Язык: Английский

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