Non-Covalent Bonding Interaction between Primaquine as Guest and 2-(Hydroxypropyl)-β-Cyclodextrin as Host

Murugan, Moorthiraman; Rajamohan, R.; Anitha, A.; Fatiha, Madi

doi:10.1080/10406638.2020.1813181

Cited by 12 publications

(3 citation statements)

References 21 publications

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Section: Ehomo-elumo Of Frontier Molecular Orbitals Of Icsmentioning

confidence: 96%

“…The ICs with orientation II are a highly favorable and stabilized model because the value of EHOMO-ELUMO is higher for the ICs than for the ICs with orientation I (Table 3 and Figure 3). In general, ICs with high EHOMO-ELUMO values are more stable [36,37]. It is possible to assess the stability of the ICs using the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) [34].…”

Section: Ehomo-elumo Of Frontier Molecular Orbitals Of Icsmentioning

confidence: 99%

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Supramolecular β-Cyclodextrin-Quercetin Based Metal–Organic Frameworks as an Efficient Antibiofilm and Antifungal Agent

et al. 2023

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The loading of drugs or medicinally active compounds has recently been performed using metal–organic frameworks (MOFs), which are thought to be a new type of porous material in which organic ligands and metal ions can self-assemble to form a network structure. The quercetin (QRC) loading and biofilm application on a cyclodextrin-based metal–organic framework via a solvent diffusion approach is successfully accomplished in the current study. The antibacterial plant flavonoid QRC is loaded onto β-CD-K MOFs to create the composite containing inclusion complexes (ICs) and denoted as QRC:β-CD-K MOFs. The shifting in the chemical shift values of QRC in the MOFs may be the reason for the interaction of QRC with the β-CD-K MOFs. The binding energies and relative contents of MOFs are considerably changed after the formation of QRC:β-CD-K MOFs, suggesting that the interactions took place during the loading of QRC. Confocal laser scanning microscopy (CLSM) showed a reduction in the formation of biofilm. The results of the cell aggregation and hyphal growth are consistent with the antibiofilm activity that is found in the treatment group. Therefore, QRC:β-CD-K MOFs had no effect on the growth of planktonic cells while inhibiting the development of hyphae and biofilm in C. albicans DAY185. This study creates new opportunities for supramolecular β-CD-based MOF development for use in biological research and pharmaceutical production.

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Section: Ehomo-elumo Of Frontier Molecular Orbitals Of Icsmentioning

confidence: 96%

Section: Ehomo-elumo Of Frontier Molecular Orbitals Of Icsmentioning

confidence: 99%

Supramolecular β-Cyclodextrin-Quercetin Based Metal–Organic Frameworks as an Efficient Antibiofilm and Antifungal Agent

et al. 2023

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“…Among the various orientations of ICs-MOFs, orientation 2 stands out as a stabilized model and is highly favorable due to its higher E HOMO -E LUMO value compared to ICs with orientation 1 (as shown in Table 3 and Figure 3). Generally, ICs with higher values of E HOMO -E LUMO exhibit greater stability [35,36]. The stability of ICs can be assessed by utilizing the HOMO and LUMO energy levels [34].…”

Section: Energetically Favorable Orientation Via Single-point Energy ...mentioning

confidence: 99%

Adenosine/β-Cyclodextrin-Based Metal–Organic Frameworks as a Potential Material for Cancer Therapy

et al. 2023

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Recently, researchers have employed metal–organic frameworks (MOFs) for loading pharmaceutically important substances. MOFs are a novel class of porous class of materials formed by the self-assembly of organic ligands and metal ions, creating a network structure. The current investigation effectively achieves the loading of adenosine (ADN) into a metal–organic framework based on cyclodextrin (CD) using a solvent diffusion method. The composite material, referred to as ADN:β-CD-K MOFs, is created by loading ADN into beta-cyclodextrin (β-CD) with the addition of K+ salts. This study delves into the detailed examination of the interaction between ADN and β-CD in the form of MOFs. The focus is primarily on investigating the hydrogen bonding interaction and energy parameters through the aid of semi-empirical quantum mechanical computations. The analysis of peaks that are associated with the ADN-loaded ICs (inclusion complexes) within the MOFs indicates that ADN becomes incorporated into a partially amorphous state. Observations from SEM images reveal well-defined crystalline structures within the MOFs. Interestingly, when ADN is absent from the MOFs, smaller and irregularly shaped crystals are formed. This could potentially be attributed to the MOF manufacturing process. Furthermore, this study explores the additional cross-linking of β-CD with K through the coupling of -OH on the β-CD-K MOFs. The findings corroborate the results obtained from FT-IR analysis, suggesting that β-CD plays a crucial role as a seed in the creation of β-CD-K MOFs. Furthermore, the cytotoxicity of the MOFs is assessed in vitro using MDA-MB-231 cells (human breast cancer cells).

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Quantum Chemical Investigation, Drug-Likeness and Molecular Docking Studies on Galangin as Alpha-Synuclein Regulator for the Treatment of Parkinson’s Disease

et al. 2022

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Non-Covalent Bonding Interaction between Primaquine as Guest and 2-(Hydroxypropyl)-β-Cyclodextrin as Host

Cited by 12 publications

References 21 publications

Supramolecular β-Cyclodextrin-Quercetin Based Metal–Organic Frameworks as an Efficient Antibiofilm and Antifungal Agent

Supramolecular β-Cyclodextrin-Quercetin Based Metal–Organic Frameworks as an Efficient Antibiofilm and Antifungal Agent

Adenosine/β-Cyclodextrin-Based Metal–Organic Frameworks as a Potential Material for Cancer Therapy

Quantum Chemical Investigation, Drug-Likeness and Molecular Docking Studies on Galangin as Alpha-Synuclein Regulator for the Treatment of Parkinson’s Disease

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