A5081376679- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Metal complexes synthesis and properties
- Synthesis and biological activity
- Metal-Organic Frameworks: Synthesis and Applications
- Radiopharmaceutical Chemistry and Applications
- Computational Drug Discovery Methods
- Synthesis and Characterization of Heterocyclic Compounds
- Graphene and Nanomaterials Applications
- Chemical Synthesis and Analysis
- Synthesis and Biological Evaluation
- Nonlinear Optical Materials Research
- Boron and Carbon Nanomaterials Research
- Bioactive Compounds and Antitumor Agents
- Nanoparticle-Based Drug Delivery
- Graphene research and applications
- Lanthanide and Transition Metal Complexes
- Crystallography and molecular interactions
- Nanoparticles: synthesis and applications
- MXene and MAX Phase Materials
- Magnetism in coordination complexes
- Ferrocene Chemistry and Applications
- Radioactive element chemistry and processing
- Crystal structures of chemical compounds
- Carbon and Quantum Dots Applications
Tshwane University of Technology
2020-2025
University of Johannesburg
2023
University of the Free State
2014-2019
fruits aqueous extract derived ZnO-nanoparticles (NPs) were synthesized through a green synthesis method. The structural, optical, and morphological properties of ZnO-NPs investigated using XRD, FTIR, UV-vis spectrophotometer, XPS, FESEM, TEM. Rietveld refinement confirmed the phase purity with hexagonal wurtzite crystalline structure p-63-mc space group an average crystallite size 20 nm. XPS revealed presence oxygen chemisorbed species on surface ZnO-NPs. In addition, nanoparticles...
In view of the research-substantiated comparative efficiency nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying transition metal (Au, Os, Pt)-decorated B12N12 nanocages in adsorption fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered cancers breast, colon, rectum, cervix. Three different metal-decorated interacted 5Fu oxygen (O) fluorine (F) sites, resulting six adsorbent-adsorbate whose reactivity...
Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, Zn metals as biosensor material were carried out for adsorption carboplatin by applying density functional theory computation at B3LYP-GD3BJ/def2svp level theory. All optimized structures, well calculations regards studied objective including electronic properties, geometry optimization parameters, energy studies, natural bond orbital analysis, topology sensor...
Theoretical examination of hydroxyurea adsorption capabilities toward the cyclodextrin surface for proper drug delivery systems was carried out utilizing DFT simulations. The study aims to assess efficacy doped (doped with boron, nitrogen, phosphorus, and sulfur atoms) in increasing its stability efficiency intermolecular interactions, hence facilitating optimal delivery. energies were found follow a decreasing order B@ACD-HU>N@ACD-HU>P@ACD-HU>S@ACD-HU −0.046, −0.0326, −0.015, 0.944...
In this study, (z)-5-((3-(2,3-dihydroxyphenyl) acryloyl) oxy)- 1,3,4-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (chlorogenic acid) was isolated and characterized using UV-Visible, 1H NMR 13C NMR, FT-IR, along with detailed investigation density functional theory (DFT), in-silico molecular docking, dynamics (MD) simulation. Results from DFT calculation indicates that the titled compound is very stable energy gap of 3.7–7.8 for variable functionals, similarly, structural parameters show...
In this study, two novel derivatives of naphthalene-2-sulfonic acid: 6-(((1S,5R)-3,5-dichloro-2,4,6-triazabicyclo [z3.1.0]hex-3-en-1-yl)amino)-5-((E)-phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS1) and (E)-6-((4,6-dichloro-1,3,5-triazine2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2-sulfonic (DTPS2) have been synthesized characterized using FT-IR, UV-vis, NMR spectroscopic techniques. Applying density functional theory (DFT) at the B3LYP, APFD, PBEPBE, HCTH, TPSSTPSS,...
Abstract Background Stigmasterol is an unsaturated phytosterol that belong to the class of tetracyclic steroids abundant in Rhoicissus tridentata . important constituent since it has shown impressive pharmacological effects such as anti-osteoarthritis, anticancer, anti-diabetic, anti-inflammatory, antiparasitic, immunomodulatory, antifungal, antioxidant, antibacterial, and neuroprotective activities. Furthermore, due presence π system hydroxyl group, stigmasterol readily derivatized through...
Experimental and theoretical investigation of the anti-hypertensive activity novel 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropenamide (MBPNPP) was carried out. The experimental approach followed dietary induction spontaneously hypertensive adult male Wistar rats (SHRs) using 66% w/v D-fructose angiotensin I-converting enzyme (ACE) inhibitory assay while study achieved DFT calculations molecular docking against hypertension responsive proteins....
Rhenium complexes have been observed experimentally to exhibit good inhibitory activity against malignant cells. Hence, our motivation is explore this from a theoretical perspective. In the present study, density functional theory (DFT) and in silico molecular docking approaches were utilized unravel unique properties of metal-based rhenium tricarbonyl as effective anticancer drugs. All DFT calculations geometric optimizations conducted using well-established hybrid...
Breast cancer continues to be the biggest cause of mortality for women worldwide, taking lives millions each year. As a result, scientists are now exploring possibility metal-based complexes as anticancer therapies. Notwithstanding, polypyridyl coordinated Re(I) have demonstrated tremendous promise cancer-fighting medications. Therefore, intent this research is investigate theoretically spectral properties, compute density functional theory (DFT), and simulate molecular docking containing...
Five pyrazole-based compounds, 3,5-dimethyl-1H-pyrazole, L1; 3,5-diphenyl-1H-pyrazole, L2; 3-(trifluoromethyl)-5-phenyl-1H-pyrazole, L3; 3-(trifluoromethyl)-5-methyl-1H-pyrazole, L4; and 3,5-ditert-butyl-1H-pyrazole, L5 were synthesized from a typical condensation reaction of β-diketone derivatives with hydrazine hydrate reagent characterized using various spectroscopic techniques such as FT-IR, UV–vis, 1H 13C NMR, LC–MS spectroscopy. L1 was further analyzed by single-crystal X-ray...