Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive <i>in silico</i> study

Khan, Maroof Ahmad; Iqbal, Javed; Ilyas, Mubashar; Ayub, Ali Raza; Zhu, Yanhong; Li, Hui

doi:10.1039/d1ra09112c

Cited by 16 publications

(5 citation statements)

References 65 publications

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“…Currently, DH density functionals are the most accurate density functionals for electronic excitation and ground-state properties, especially that with long-range correctional schemes. 65 For this reason, they have been designed and positioned at the top of the rungs (fifth rung) of the Jacobi’s ladder. In this study, we demonstrate the excellence performance of the two DH density functionals (DSDPBEP86 and PBE0DH), using these two as the reference or standard for this adsorption study.…”

Section: Resultsmentioning

confidence: 99%

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Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

et al. 2022

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Upon various investigations conducted in search for a nanosensor material with the best sensing performance, the need to explore these materials cannot be overemphasized as materials associated with best sensing attributes are of vast interest to researchers. Hence, there is a need to investigate the adsorption performances of various metal-doped fullerene surfaces: C 59 Au, C 59 Hf, C 59 Hg, C 59 Ir, C 59 Os, C 59 Pt, C 59 Re, and C 59 W on thiourea [SC(NH 2 ) 2 ] molecule using first-principles density functional theory computation. Comparative adsorption study has been carried out on various adsorption models of four functionals, M06-2X, M062X-D3, PBE0-D3, and ωB97XD, and two double-hybrid (DH) functionals, DSDPBEP86 and PBE0DH, as reference at Gen/def2svp/LanL2DZ. The visual study of weak interactions such as quantum theory of atoms in molecule analysis and noncovalent interaction analysis has been invoked to ascertain these results, and hence we arrived at a conclusive scientific report. In all cases, the weak adsorption observed is best described as physisorption phenomena, and CH 4 N 2 S@C 59 Pt complex exhibits better sensing attributes than its studied counterparts in the interactions between thiourea molecule and transition metal-doped fullerene surfaces. Also, in the comparative adsorption study, DH density functionals show better performance in estimating the adsorption energies due to their reduced mean absolute deviation (MAD) and root-mean-square deviation (RMSD) values of (MAD = 1.0305, RMSD = 1.6277) and (MAD = 0.9965, RMSD = 1.6101) in DSDPBEP86 and PBE0DH, respectively.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

et al. 2022

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“…Utilizing positron-emitting radioactive tracers, PET imaging is a molecular imaging technique that shows and quantifies physiological and metabolic processes occurring within the body [11,44]. It is based on nuclear medicine concepts and generates pictures by combining a radioactive tracer with a detection device.…”

Section: Principles and Tracer-based Imaging In Petmentioning

confidence: 99%

Advances in Biomedical Imaging Techniques: A Comprehensive Review

Ahmad Khan

2023

SBB

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Healthcare and research have significantly improved as a result of the adoption of biomedical imaging techniques. These technologies enable non-invasive visualization and characterization of biological structures and functions. This review will examine the most current developments in biomedical imaging in this extensive study, with a focus on diverse modalities and their applications. To start, we'll give a general introduction to X-ray imaging, including its foundational ideas as well as recent technical developments. Then, this will look at Magnetic Resonance Imaging (MRI), covering its underlying theories, medical uses and recent developments. This will also go through the underlying ideas, diagnostic applications and technical advancements of ultrasound imaging. This will also examine Computed Tomography (CT) imaging, concentrating on its fundamentals, clinical use and most recent developments. Additionally, this review will discuss the fundamentals, uses and current issues related to Positron Emission Tomography (PET) imaging, specifically how it works in conjunction with other modalities.We will also examine fluorescence and bioluminescence imaging techniques, as well as the advancing technology behind them and their potential applications. This review will also delve further into molecular imaging, highlighting its significance in precision medicine and the most current developments in imaging probes and contrast agents. The review will also go over how crucial image analysis and computational methods like segmentation, registration, and deep learning algorithms are to biomedical imaging. This review will examine the problems that are now plaguing the area and provide recommendations for potential solutions in the future. This review will also examine how biomedical imaging affects healthcare and personalized treatment. The overall objective of this study is to provide a complete evaluation of biomedical imaging developments, highlighting their potential to increase research, diagnosis and therapy across a range of medical specialties.

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“…The electron density transferred from electron donor component to the electron acceptor component directly impacts the NLO response. Because of this process, while on reducing the optical gaps, the NLO of compounds improved their polarization properties [37][38][39][40].…”

Section: Introductionmentioning

confidence: 99%

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

Hussain,

Iqbal,

et al. 2023

Int J of Quantum Chemistry

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Perylene diimide (PDI) and naphthalene diimides (NDIs) are compounds widely used in supramolecular structures due to their versatile and functional properties. They have high absorptions and photoluminescence capabilities, which make them ideal for electronic transition studies. Reflux method, a widely employed synthetic technique, was utilized to synthesize NDI and PDI derivatives. In this method, the respective amino acids and NTDA (naphthalene‐1,4,5,8‐tetracarboxylic dianhydride) were combined in acetic acid and the resulting mixture was subjected to reflux. This study centered on a diverse set of NDI and PDI ligands, comprising L‐ala‐NDI, B‐ala‐NDI, Gly‐NDI, Imi‐NDI, Pyr‐NDI, L‐ala‐PDI, B‐ala‐PDI, Gly‐PDI, Imi‐PDI, and Pyr‐PDI ligands. Crystal structures were obtained for three NDI ligands, while the characterization of all ligands involved several analytical techniques such as NMR, IR, UV, DFT, TD‐DFT calculations, and single‐crystal x‐ray crystallography specifically for the NDI ligands. The investigation focused on studying the electron acceptor/donor behavior of the NDI and PDI ligands, identifying their potential for charge transfer applications. Furthermore, the NLO (nonlinear optical) response of all 10 NDI and PDI ligands was assessed through an analysis involving HOMO‐LUMO, TDM, EDDM, NCI, Iso‐surface, MEP, natural population, and DOS analysis. This evaluation encompassed the examination of linear polarizability, as well as first and second hyperpolarizability in the context of NLO. The findings of the study revealed that Gly‐PDI, Imi‐PDI, L‐ala‐PDI, and B‐ala‐PDI ligands displayed a higher NLO response compared with the other ligands. These results highlight the potential of these ligands for nonlinear optical applications. The comprehensive characterization and assessment of the NDI and PDI ligands contribute to a deeper understanding of their electron properties, positioning them as promising candidates for charge transfer and nonlinear optical materials.

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Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study

Abstract: In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time.

Cited by 16 publications

References 65 publications

Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

Advances in Biomedical Imaging Techniques: A Comprehensive Review

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

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Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study

Abstract: In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time.

Cited by 16 publications

References 65 publications

Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

Advances in Biomedical Imaging Techniques: A Comprehensive Review

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

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Product

Resources

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Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)