A5076638901- Boron and Carbon Nanomaterials Research
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Gas Sensing Nanomaterials and Sensors
- Synthesis and biological activity
- Nonlinear Optical Materials Research
- Fullerene Chemistry and Applications
- Synthesis and Characterization of Heterocyclic Compounds
- ZnO doping and properties
- Free Radicals and Antioxidants
- Graphene research and applications
- Computational Drug Discovery Methods
- Quantum Dots Synthesis And Properties
- Metal complexes synthesis and properties
- Hydrogen Storage and Materials
- Perovskite Materials and Applications
- Crystallography and molecular interactions
- Advancements in Battery Materials
- MXene and MAX Phase Materials
- Thermal Expansion and Ionic Conductivity
- Catalytic Processes in Materials Science
- Electrochemical sensors and biosensors
- Advanced biosensing and bioanalysis techniques
- Advanced Chemical Physics Studies
- Carbon Nanotubes in Composites
University of Johannesburg
2021-2025
Covenant University
2023
Chettinad Academy of Research and Education
2023
University of Calabar
2022
North-West University
2020
University of Pretoria
2012-2016
Prostate cancer that is resistant to castration has been a prominent health challenge in the lives of men, particularly older men. This study looks at spectroscopic properties, density functional theory (DFT) calculations, and molecular docking chemical N-(1H-pyrrol-2-yl) methylene)-4-methylaniline(PMMA) order see if it can be used as chemotherapeutic medication for treatment castration-resistant prostate cancer(CRPC). The frontier orbitals (FMO), Fukui reactivity functions, non-linear...
This research work focuses on the synthesis, spectroscopic characterization, DFT studies, and in silico molecular docking of two azo compounds; (E)-6-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalen-2-yl hydrogen sulfite (compound A) (E)-6-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-3-((4-formylphenyl)diazenyl)-4-hydroxynaphthalen-2-yl D) to determine their application as chemotherapeutic drug for treatment malignant glioblastoma multiforme (GBM). The experimental...
Upon various investigations conducted in search for a nanosensor material with the best sensing performance, need to explore these materials cannot be overemphasized as associated attributes are of vast interest researchers. Hence, there is investigate adsorption performances metal-doped fullerene surfaces: C59Au, C59Hf, C59Hg, C59Ir, C59Os, C59Pt, C59Re, and C59W on thiourea [SC(NH2)2] molecule using first-principles density functional theory computation. Comparative study has been carried...
The application of plain cycloalkanes and heterocyclic derivatives in the synthesis valuable natural products pharmacologically active intermediates has increased tremendously recent times with much attention being paid to lower cycloalkane members. structural molecular properties higher seven-membered nonaromatic are less known despite their stable nature vast application; thus, an insight into electronic is still needed. Appropriate quantum chemical calculations utilizing ab initio (MP2)...
Abstract A series of novel 1,2,3-triazole and chiral Schiff base hybrids 2 – 6 were synthesized by condensation reaction from pre-prepared parent component the (1,2,3-triazole 1) primary amines their chemical structure confirmed using NMR FTIR spectroscopies, CHN elemental analysis. Compounds 1 evaluated for anticancer activity against two cancer PC3 (prostate) A375 (skin) MRC-5 (healthy) cell lines Almar Blue assay method. The compounds exhibited significant cytotoxicity tested lines. Among...
The utilization of nanostructured materials as efficient catalyst for several processes has increased tremendously, and carbon-based encompassing fullerene its derivatives have been observed to possess enhanced catalytic activity when engineered with doping or decorated metals, thus making them one the most promising nanocage hydrogen evolution reaction (HER) during electro-catalysis. Prompted by these, reported electrochemical, electronic stability advantage, an attempt is put forward...
Tetrahydropalmatine have been experimentally reported to promising biological applications, although detailed theoretical investigation on its structural activities regarding potency as a potential anti-inflammatory drug candidate has not reported. In that regard, this present work focuses the experimental and of tetrahydropalmatine. The studied structure was isolated followed by calculations within framework density functional theory (DFT) employing 6-311++G(d,p) basis set. Theoretical...
Toxicity in drug includes target toxicity, immune hypersensitivity and off toxicity. Recently, advances nanotechnology the areas of delivery have help reduce toxicity enhance solubility deliver drugs to sites more efficiently. In this study, we present a novel heteroatom functionalized quantum dot (QD-NBC QD-NBS) as an effective system for isoniazid. The said QD has been computationally modeled assess its effectiveness delivering isoniazid desired target. Density functional theory (DFT)...
This theoretical study focuses on the adsorption, reactivity, topological analysis, and sensing behavior of metal-doped (K, Na, Mg) aluminum nitride (Al12N12) nanoclusters using first-principle density functional theory (DFT). All quantum chemical natural bond orbital (NBO), free energies (ΔG, ΔH), sensor parameters were investigated ωB97XD with 6-311++G(d,p) basis set. The trapping carboplatin (cbp) onto surfaces doped Al12N12 was studied four functionals PBE0-D3, M062X-D3, ωB97XD, B3LYP-D3...
A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++G(2p,2d) level of to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases: gas, benzene solvent, ethanol solvent water. This research was carried out phases order predict best possible phase for adsorption toxic gases. Analysis electronic properties shows that energy gap follows...
Burning hydrocarbons as fuel, which produces carbon dioxide and water, is a major contributor to anthropogenic global warming. Hydrocarbons are introduced into the environment through their extensive use fuels chemicals well leaks or accidental spills during exploration, production, refining, transport of fossil fuels. Herein, theoretical calculations based on density functional theory (DFT) was applied investigate adsorption behavior C2H4, CH4 H2 graphene quantum dot surfaces doped with...
Diazomethane (CH2N2) presents a notable hazard as respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern the field of environmental research to develop sensor material that exhibits heightened sensitivity and conductivity for detection adsorption this gas. Therefore, study aims provide comprehensive analysis geometric structure three systems: CH2N2@MgO (C1), CH2N2@YMgO (CY1), CH2N2@ZrMgO (CZ1), addition pristine MgO...
The utilization of nanostructured materials for several biomedical applications has tremendously increased over the last few decades owing to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. Thus, incorporation functionalized pristine nanostructures cancer therapy offers substantial prospects curb persistent problems ineffective administration target sites. potential (Ca12O12) formyl (-CHO)- amino (-NH2)-functionalized (Ca12O12-CHO...