Crystal structure, Hirshfeld surface analysis and DFT studies of Euphorbioside monohydrate a major bisnorsesquiterpene isolated from Euphorbia resinifera latex

Ourhzif, El-Mahdi; Ketatni, El Mostafa; Akssira, Mohamed; Troin, Yves; Khouili, Mostafà

doi:10.1016/j.molstruc.2021.130511

Cited by 15 publications

(4 citation statements)

References 21 publications

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“…These values are significantly higher than urea, indicating that the title molecule is an excellent candidate for NLO applications. Due to a lack of hydroxyl groups in the molecule, these values are slightly lower than those published earlier for a natural chemical ( Ourhzif et al, 2021 ).…”

Section: Resultscontrasting

confidence: 67%

1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach

Bakri

Mohamed

Kandasamy

et al. 2023

Journal of King Saud University - Science

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Section: Resultscontrasting

confidence: 67%

1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach

Bakri

Mohamed

Kandasamy

et al. 2023

Journal of King Saud University - Science

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“…The MESP map is a very useful color-coded three-dimensional map that is often used to predict the electron density distribution and to identify the possible sites of electrophilic and nucleophilic attacks 85 . The colors in an MESP map of a given molecule are arranged in a representative order from highest to lowest electron density as red > orange > yellow > green > blue, such that the red color indicates the highest electron density, thus lowest electrostatic potential, while blue represents the highest electrostatic potential 86 .…”

Section: Resultsmentioning

confidence: 99%

Effect of alkali metals on physical and spectroscopic properties of cellulose

Refaat,

Elhaes,

Ibrahim

2023

Sci Rep

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A 3-unit cellulose model molecule was built and optimized using DFT B3LYP/6-31G(d,p). The electronic properties of the optimized structure of cellulose were investigated in terms of total dipole moment (TDM), HOMO–LUMO band gap (ΔE), and molecular electrostatic potential (MESP). Cellulose demonstrated a TDM of 9.106 Debye and ΔE of 7.647 eV. The hydrogen atom of the hydroxyl group of the CH2OH group of each cellulose unit was replaced by an alkali metal atom (X) such that the 3-unit cellulose once had 1X atom, then 2X, then 3X atoms, where X = Li, Na or K, both without and with 2, 4 and 6 water molecules (W), respectively, to study also the effect of hydration. Without hydration, the values of TDM decreased for all of the proposed interaction, but increased with hydration, while ΔE decreased in all interactions, confirming that interaction cellulose-alkali metal interaction, especially with hydration, resulted in more reactive structures. Mapping of HOMO–LUMO and MESP indicated significant change in the electron density distribution around cellulose under the effect of interaction with the alkali metals, both with and without hydration. The plots of projected density of states also clearly demonstrated the contribution of each alkali metal as well as water in the molecular orbitals, reflecting their effect on the electronic properties of cellulose and cellulose-alkali metals composites. The theoretical calculations were experimentally verified using FTIR and FT-Raman spectroscopy.

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“…MEP map supplies information about the electron rich and electron deficient parts of a compound (Ourhzif, Ketatni et al 2021). In this map, colors denote regions with various electrostatic potentials.…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

A detail investigation of CT-DNA/BSA binding of new palladium complex by experimental techniques along with molecular docking and molecular dynamic simulations

Tabatabai,

Dehghanian,

Mansouri-Torshizi

2024

Preprint

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A novel mononuclear palladium complex, [Pd(dach)(SSA)], where dach and SSA are diaminocyclohexane and sulfosalicylic acid ligands, respectively, has been synthesized and identified utilizing analytical and spectral methods. DFT calculations, namely geometry optimization, MEP, HOMO-LUMO and NBO analysis, have been conducted at B3LYP level by aug-ccpVTZ-PP and 6-311G(d,p) basis sets. By employing MTT assay, the cytotoxicity activity of the aforesaid compound was examined on K562 cell line, which revealed a proper activity compared to cisplatin. To ascertain the lipophilicity of the newly made compound, the partition coefficient measurement was accomplished, which follows the order of cisplatin < Pd(II) complex. Next, investigation of binding properties of the studied compound with DNA of calf thymus and BSA were done by spectroscopic (CD, fluorescence emission and electronic adsorption) and non-spectroscopic (viscosity measurements, DNA gel electrophoresis, molecular docking and molecular dynamics simulation) methods. Data obtained from UV-Vis studies indicate non–intercalative mutual action. Fluorescence quenching mechanism of the two biomolecules by metal complex is static and the calculated thermodynamic parameters suggests the hydrogen bonding to the DNA and BSA. Further, docking simulation indicated that the studied compound fits into the groove of DNA and the BSA site I. The stability of metal compound-DNA/-BSA in the presence of H2O solvent and over the time were validated via molecular dynamics simulation.

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Crystal structure, Hirshfeld surface analysis and DFT studies of Euphorbioside monohydrate a major bisnorsesquiterpene isolated from Euphorbia resinifera latex

Cited by 15 publications

References 21 publications

1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach

1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach

Effect of alkali metals on physical and spectroscopic properties of cellulose

A detail investigation of CT-DNA/BSA binding of new palladium complex by experimental techniques along with molecular docking and molecular dynamic simulations

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