Synthesis, characterization, cytotoxicity studies, theoretical approach of adsorptive removal and molecular calculations of four new phosphoramide derivatives and related graphene oxide

Gholivand, Khodayar; Sabaghian, Marzie; Malekshah, Rahime Eshaghi

doi:10.1016/j.bioorg.2021.105193

Cited by 30 publications

(14 citation statements)

References 58 publications

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“…To optimise all structures and obtain HOMO and LUMO and energies of C1 and C2, theoretical calculations based on quantum calculations were performed by module DMol 3 , Task; Geometry optimisation, Functional; the local density approximation (LDA) of Perdew-Wang (PWC) form, Spin-unrestricted, Basis set; DND; and 3.5, in the Materials Studio software2017. [37][38][39][40][41][42] 3 | RESULTS AND DISCUSSION Finally, all characteristic peaks of L and PPh 3 appeared in the 13 C NMR spectrums of C1 and C2. The yield of the reactions was good.…”

Section: Methodsmentioning

confidence: 93%

Section: Methodsmentioning

confidence: 99%

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New Cu (I) complexes as catalyst for “click” reaction: An experimental and computational study

Gholivand

Faraghi

Malekshah

et al. 2023

Applied Organom Chemis

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In this work, two novel well‐defined Cu (I) complexes of a Schiff base ligand are described. For this purpose, N, N′‐bis (trans‐cinnamaldehyde) ethylenediimine [C20H20N2] (L) and Cu (I) complex of the type [CuC20H20N2)PPh3Cl] (C1) and [Cu(C20H20N2)PPh3Br] (C2) were synthesised. IR, NMR, XRD and TGA analyses were used to characterise these compounds and single‐crystal X‐ray crystallography confirmed the structure of the compounds. The catalytic activity of the synthesised complexes was studied in azide‐alkyne click reaction (AAC) and the best reaction condition was 15 mol% catalyst, 30 min and 45°C in water, which can be considered moderate catalytic activity for the complexes. Material Studio 2017 software was used to obtain the geometry, energy, HOMO and LUMO of all structures by the quantum calculations (module DMol3 and LDA/PWC). The computational results showed catalyst C2 has more reactivity than catalyst C1, and the C1‐catalysed products form faster than the C2‐catalysed products exceptions 4a and 4b. Product 4b (resulting catalyst C2) is formed faster than product (4a).

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Section: Methodsmentioning

confidence: 93%

Section: Methodsmentioning

confidence: 99%

New Cu (I) complexes as catalyst for “click” reaction: An experimental and computational study

Gholivand

Faraghi

Malekshah

et al. 2023

Applied Organom Chemis

Self Cite

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“…[ 29 ] Recent studies revealed that the fullerenes can be used as drug carriers [ 30 ] and transport drugs in a target cell. [ 31 ] The aim is to investigate the adsorption properties of 6TG on raw C60 fullerenes and Fe‐, Co‐, and Ni‐doped C60 fullerenes by DFT in this study. The B3LYP/6‐311G(d,p) method was used to execute the geometry optimization of the C60, C 59 X(X = Fe,Co,Ni) nanostructure and 6TG molecule.…”

Section: Calculation and Methodsmentioning

confidence: 99%

Density functional study of transition metal (Fe,Co,Ni)‐doped C60 fullerenes as 6‐thioguanine delivery system

Liang

et al. 2023

Applied Organom Chemis

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The aim of this work is to investigate the adsorption and release mechanism of 6-thioguanine (6TG) on transition metal (Fe,Co,Ni)-doped C60 and C60 fullerene nanomaterials by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to better understand the targeted drug delivery performance of fullerene to 6TG anticancer drug. The adsorption energy, solvation energy, and related chemical properties were calculated.According to thermodynamic analysis, the interaction between 6TG drug and fullerene nanocarriers is exothermic and spontaneous. Density of state (DOS) and natural bonding orbital (NBO) analyses showed that during the adsorption process of 6TG drug on the surface of fullerene, 6TG was the charge donor and fullerene was the charge acceptor. Atoms in molecule (AIM) and independent gradient model based on Hirshfeld partition (IGMH) analyses revealed Van der Waals and hydrogen bond interactions between the 6TG drug and fullerenes. In addition, fullerenes doped with transition metals can increase the solvation effect of the 6TG drug and shorten its release time from fullerenes. These results indicate that transition metal (Fe,Co,Ni)-doped C60 fullerene can be the promising anticancer drug delivery system for 6TG.

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“…A compound's activity is related to its HOMO-LUMO energy gap, which represents its ability to transfer electrons. The greater the HOMO-LUMO gap of a substance, the less chemically reactive it is [74]. The studied compounds follow the order of CLZ > NDM > NZP > DZM > CDP in terms of ΔE gap .…”

Section: Analysis Of Energiesmentioning

confidence: 98%

A Theoretical Study on the Interaction of 1,4-Benzodiazepines with 2-Hydroxypropyl-βCD: Insights from Molecular Dynamics and DFT Calculations

Koli¹,

Malekshah

Hajiabadi³

2023

Preprint

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This study delves into the interaction between benzodiazepine (BZD) drugs and 2-hydroxypropyl-β-cyclodextrin (2HPβCD), a cyclodextrin (CD) known to improve drug delivery and enhance therapeutic outcomes. We find that the 2HPβCD’s atoms become more rigid in the presence of chlordiazepoxide (CDP), clonazepam (CLZ), and diazepam (DZM), whereas they become more flexible in the presence of nordazepam (NDM) and nitrazepam (NZP). We also investigated the structure of 2HPβCD and found that loading these drugs increases both the area and volume of the 2HPβCD cavity, making it more suitable for drug delivery. According to our research, all the drugs have negative binding free energies, indicating thermodynamic favorability and improved solubility. The binding free energy order of the BZDs was consistent in both molecular dynamics and Monte Carlo methods, with CDP and DZM having the highest affinity for binding. We also analyzed the contribution of different interaction energies in binding between the carrier and the drugs and found that Van der Waals energy is the primary component. Our results indicate that the number of hydrogen bonds between 2HPβCD/water slightly decreases in the presence of BZDs, but the hydrogen bond’s quality remains constant.

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Synthesis, characterization, cytotoxicity studies, theoretical approach of adsorptive removal and molecular calculations of four new phosphoramide derivatives and related graphene oxide

Cited by 30 publications

References 58 publications

New Cu (I) complexes as catalyst for “click” reaction: An experimental and computational study

New Cu (I) complexes as catalyst for “click” reaction: An experimental and computational study

Density functional study of transition metal (Fe,Co,Ni)‐doped C60 fullerenes as 6‐thioguanine delivery system

A Theoretical Study on the Interaction of 1,4-Benzodiazepines with 2-Hydroxypropyl-βCD: Insights from Molecular Dynamics and DFT Calculations

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