Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.41.3372 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Exploring the drug delivery capabilities of NbC MXene functionalized with oxygen and fluorine: A DFT study.
J Mol Graph Model
January 2025
School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China. Electronic address:
MXenes quantum dots (QDs), including NbC, NbCO, and NbCF, are emerging materials with exceptional structural, electronic, and optical properties, making them highly suitable for biomedical applications. This study investigates the structural optimization, stability, electronic properties, and drug-loading potential of these QDs using fluorouracil (Flu) as a model drug. Structural analyses show that the functionalization of NbC with O and F atoms enhances stability, with binding energies (BEs) of 7.
View Article and Find Full Text PDFIdentification of acetylcholinesterase inhibitors and stability analysis of THC@HP-β-CD inclusion complex: A comprehensive computational study.
Talanta
December 2024
Department of Pathology, College of Medicine, King Khalid University, Asir, 61421, Saudi Arabia; Forensic Medicine and Clinical Toxicology Department, Mansoura University, Egypt. Electronic address:
Complexing medications with cyclodextrins can enhance their solubility and stability. In this study, we investigated the host-guest complexation between Tetrahydrocurcumin (THC) and Hydroxypropyl-β-Cyclodextrin (HP-β-CD) using density functional theory (DFT) at the B3LYP-D3/TPZ level of theory in two possible orientations. To determine the reactive sites in both complexes for electrophilic and nucleophilic attacks, we calculated and interpreted the binding energy, HOMO and LUMO orbitals, global chemical reactivity descriptors, natural bond orbital (NBO) analysis, and Fukui indices.
View Article and Find Full Text PDFSpectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory.
Sci Rep
January 2025
Department of Technical Education, Uttar Pradesh, India.
In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was obtained using B3LYP/6-311 + G (d, p) and CAM-B3LYP/6-311 + G (d, p) basis sets. The electron charge density is shown in Mulliken atomic charge as a bar chart and also as a color-filled map in Molecular Electrostatic Potential (MEP).
View Article and Find Full Text PDFExperimental and DFT studies on the green synthesis of 2-amino-4H-chromenes using a recyclable GOQDs-NS-doped catalyst.
Sci Rep
December 2024
Department of Chemistry, Faculty of Science, K. N. Toosi University of Technology, P.O. Box 15875-4416, Tehran, Iran.
This research presents an innovative approach for synthesizing 2-amino-4H-chromene derivatives, utilizing 30 mg of NS-doped graphene oxide quantum dots (GOQDs) as a catalyst in a one-pot, three-component reaction conducted in ethanol. The NS-doped GOQDs were synthesized using a cost-effective bottom-up method through the condensation of citric acid (CA) with thiourea and the reaction was carried out at 185 C, resulting in the elimination of water. The catalytic performance of the synthesized NS-doped GOQDs resulted in high product yields, achieving up to 98% for the 2-amino-4H-chromene derivatives from aromatic aldehydes, malononitrile, resorcinol, -naphthol, and dimedone.
View Article and Find Full Text PDFSynthesis, spectroscopic, computational, molecular docking, antidiabetic(in vitro & in vivo) DNA and BSA interaction studies of ruthenium(II) carboxylate complexes.
Spectrochim Acta A Mol Biomol Spectrosc
December 2024
Department of Chemistry, COMSATS University, Abbottabad 22060, KPK, Pakistan.
The ruthenium compounds have been known to have the wide range of potential applications as anticancer, antibacterial and anti-diabetic etc. The ligand substitutions play a vital role in enhancing the pharmacological and biological activities. In the present study, three ruthenium-metal based complexes, designated as (I-III), were synthesized and characterized employing element analysis, FTIR and HNMR.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!