Intermolecular CH-π Electrons Interaction in Poly (9,9-dioctylfluorenyl-2,7-diyl) (PFO): An Experimental and Theoretical Study

Elzupir, Amin O.; Hussein, Rageh K.; Ibnaouf, K.H.

doi:10.3390/molecules27051488

Cited by 8 publications

(2 citation statements)

References 32 publications

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“…09 software packages [37]. The geometry optimization, molecular electrostatic potential (MEP), and frontier molecular orbitals (FMOs) analyses were carried out using the B3LYP method with a 6-23G**(d, p) basis set with the default convergence criteria [38][39][40]. GaussView 5.0 was employed to plot the highest occupied molecular (HOMO) and lowest unoccupied molecular orbital (LUMO) as well as molecular electrostatic potential [37].…”

Section: Dtf Studiesmentioning

confidence: 99%

Nanohydroxyapatite Loaded with 5-Fluorouracil and Calendula officinalis L. Plant Extract Rich in Myo-Inositols for Treatment of Ovarian Cancer Cells

Osial,

Wilczewski,

Szulc

et al. 2023

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In this study, the hydroxyapatite (HAp) in the form of nanoparticles was synthesized through the wet co-precipitation method and loaded with plant extract from Calendula officinalis L. rich in biologically active myo-inositol, and the 5-fluorouracil anticancer drug. The obtained nanomaterials have rod-like structures approx. 30 nm in diameter and 100 nm in length. FT-IR analysis results proved the immobilization of biologically active compounds. The loading of plant extract into the carrier improved the stability of colloidal suspension, which was confirmed with turbidimetry. The composite modified with calendula extract and drug (HAp@Cal@5-flu) effectively scavenges the DPPH radicals, with a radical scavenging activity (RSA) of about 20.0 ± 1.3%. The effect is supported by the DFT calculations of the HOMO-LUMO, presenting the chemical reactivity of the molecules loaded into the HAp. The in vitro cytotoxicity results on SKOV-3 ovarian cancer cells show the pronounced cytotoxic effect of the HAp@Cal@5-flu. The calendula extract loading into the carrier provided better interactions with the tumorous biomimetic membranes studied with a Langmuir trough, making it a promising material in nano-biomedicine, including drug delivery and targeted cancer treatment.

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Section: Dtf Studiesmentioning

confidence: 99%

Nanohydroxyapatite Loaded with 5-Fluorouracil and Calendula officinalis L. Plant Extract Rich in Myo-Inositols for Treatment of Ovarian Cancer Cells

Osial,

Wilczewski,

Szulc

et al. 2023

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“…The images, hydrogen bonds, and van der Waals interactions were sightseen using UCSF Chimera. [39][40][41][42] 3 | RESULTS AND DISCUSSION…”

Section: Molecular Dockingmentioning

confidence: 99%

Co(II), Ni(II), and Zn(II) complexes of 5‐methyl‐1,3,4‐oxadiazol‐2‐amine Schiff base as potential heat shock protein 90 inhibitors: Spectroscopic, biological activity, density functional theory, and molecular docking studies

Al‐Janabi

Al‐Bayati

Abed³

et al. 2022

Applied Organom Chemis

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Heat shock protein 90 (Hsp90) is a promising target in tumor biology as required for oncogenic protein kinases. The Hsp90‐alpha N‐domain delineates an ATP binding pocket; therefore, the ligands competitors to ATP are potential Hsp90 inhibitors. This study demonstrates the inhibition of the N‐terminal ATPase of Hsp90 with 4‐methyl‐2‐(((5‐methyl‐1,3,4‐oxadiazol‐2‐yl)amino)methyl)phenol (MoxOH) and their Co(II), Ni(II), and Zn(II) complexes. MoxOH and its complexes were successfully synthesized and characterized using Fourier transform infrared (FT‐IR), UV–visible, mass spectroscopy, 1H and 13C nuclear magnetic resonance (NMR), and magnetic and conductivity measurements. By employing density functional theory B3LYP/LANL2DZ+6‐31+G(d,p) as a basis set, we have examined their spectral and structural properties, such as the energy band gap, dipole moment, chemical potential, Mulliken charge distributions, and highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) interactions. The activity of the compounds against Hsp90 has been investigated using molecular docking. They showed excellent binding percentages of up to 100% to the ATP binding pocket and low binding energies ranging from −7.2 to −9.5 kcal mol−1. The antibacterial properties of these compounds made them effective against Gram‐positive and Gram‐negative bacteria. These compounds were highly effective at inhibiting the growth of Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus. These complexes may offer new hope for cancer therapy and take the metallodrugs field to new heights.

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Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study

et al. 2024

Struct Chem

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Intermolecular CH-π Electrons Interaction in Poly (9,9-dioctylfluorenyl-2,7-diyl) (PFO): An Experimental and Theoretical Study

Cited by 8 publications

References 32 publications

Nanohydroxyapatite Loaded with 5-Fluorouracil and Calendula officinalis L. Plant Extract Rich in Myo-Inositols for Treatment of Ovarian Cancer Cells

Nanohydroxyapatite Loaded with 5-Fluorouracil and Calendula officinalis L. Plant Extract Rich in Myo-Inositols for Treatment of Ovarian Cancer Cells

Co(II), Ni(II), and Zn(II) complexes of 5‐methyl‐1,3,4‐oxadiazol‐2‐amine Schiff base as potential heat shock protein 90 inhibitors: Spectroscopic, biological activity, density functional theory, and molecular docking studies

Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study

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