A5000573615- Computational Drug Discovery Methods
- Protein Interaction Studies and Fluorescence Analysis
- SARS-CoV-2 and COVID-19 Research
- Free Radicals and Antioxidants
- Photodynamic Therapy Research Studies
- Chemical Reaction Mechanisms
- vaccines and immunoinformatics approaches
- Metabolomics and Mass Spectrometry Studies
- DNA and Nucleic Acid Chemistry
- Photoreceptor and optogenetics research
- Molecular spectroscopy and chirality
- Pharmacological Effects of Natural Compounds
- Advanced NMR Techniques and Applications
- HIV/AIDS drug development and treatment
- Luminescence and Fluorescent Materials
- Hemoglobin structure and function
- Cancer Immunotherapy and Biomarkers
- Electron Spin Resonance Studies
- Analytical Chemistry and Chromatography
- Phytochemicals and Antioxidant Activities
- Receptor Mechanisms and Signaling
- Research on Leishmaniasis Studies
- Advanced Physical and Chemical Molecular Interactions
- Molecular Spectroscopy and Structure
- Organic Electronics and Photovoltaics
Tougaloo College
2022-2024
Jackson State University
2018-2022
Oles Honchar Dnipro National University
2014-2015
Phenolic acids are naturally occurring compounds that known for their antioxidant and antiradical activity. We present experimental theoretical studies on the potential of set 22 phenolic with different models hydroxylation methoxylation aromatic rings. Ferric reducing power assay was used to evaluate this property. 2,3-dihydroxybenzoic acid found be strongest antioxidant, while mono hydroxylated methoxylated structures had lowest activities. A comprehensive structure–activity investigation...
Due to an outbreak of COVID-19, the number research papers devoted in-silico drug discovery potential antiviral drugs is increasing every day exponentially. Still, there no specific prevent or treat this novel coronavirus (SARS-CoV-2) disease. Thus, screening for a remedy presents global challenge scientists. Up date over hundred crystallographic structures SARS-CoV-2 Mpro have been deposited Protein Data Bank. With many known proteins, demand reliable target has become higher than ever, so...
Due to its abundance in blood, a great deal of research has been undertaken develop efficient biosensors for serum albumin and provide insight into the interactions that take place between these biosensing molecules protein. Near-infrared (NIR, >700 nm) organic dyes have shown be effective albumin, but their effectiveness is diminished whole blood. Herein, it an NIR sulfonate indolizine-donor-based squaraine dye, SO3SQ, can strengthened as biosensor through addition biocompatible ionic...
Background: SARS-CoV-2's remarkable capacity for genetic mutation enables it to swiftly adapt environmental changes, influencing critical attributes, such as antigenicity and transmissibility. Thus, multi-target inhibitors capable of effectively combating various viral mutants concurrently are great interest. Objective: This study aimed investigate natural compounds that could unitedly inhibit spike glycoproteins Omicron mutants. Implementation in silico approaches allows us scan a library...
Abstract The design of bright, high quantum yield (QY) materials in the near‐infrared (NIR) spectral region water remains a significant challenge. A series cyanine and squaraine dyes varying solubilizing groups heterocycles are studied to probe interactions these with albumin water. Unprecedented, ′ultra‐bright′ emission is observed for sulfonate indolizine dye (61.1 % QY) (46.7 at NIR wavelengths >700 nm >800 nm, respectively. presented herein have lower limit detection than most...
Even though the vast armamentarium of FDA-approved antiepileptic drugs is currently available, over one-third patients do not respond to medication, which arises a need for alternative medicine. In clinical and preclinical studies, various investigations have shown advantage specific plant-based cannabidiol (CBD) products in treating certain groups people with limbic epilepsy who failed conventional therapies. This work aims investigate possible mechanisms by CBD possesses its anticonvulsant...
The rapid spread of SARS-CoV-2 required immediate actions to control the transmission virus and minimize its impact on humanity. An extensive mutation rate this viral genome contributes virus' ability quickly adapt environmental changes, impacts transmissibility antigenicity, may facilitate immune escape. Therefore, it is great interest for researchers working in vaccine development drug design consider mutations virus-drug interactions. Here, we propose a multitarget discovery pipeline...
Immunotherapy, particularly targeting the PD-1/PD-L1 pathway, holds promise in cancer treatment by regulating immune response and preventing cells from evading destruction. Nonetheless, this approach poses a risk of unwanted system activation against healthy cells. To minimize risk, our study proposes strategy based on selective PD-L1 pathway within acidic microenvironment tumors. We employed silico methods, such as virtual screening, molecular mechanics, dynamics simulations, analyzing...
Visual pigments are essential for converting light into electrical signals during vision. Composed of an opsin protein and a retinal-based chromophore, in vertebrate rods (Rh1) cones (Rh2) have different spectral sensitivities, with distinct peak absorption wavelengths determined by the shape composition chromophore binding pocket. Despite advances understanding Rh1 such as bovine rhodopsin, molecular basis shifts Rh2 cone opsins has been less studied, particularly E122Q mutation, which...
An efficient procedure for construction of physically rationalized Slater‐type basis sets calculations dynamic hyperpolarizability is proposed. Their performance evaluated the DFT level model molecules, carried out with a series functionals. Advantages new over standard d‐aug‐cc‐pVTZ and recently developed LPOL‐(FL,FS) Gaussian‐type are discussed. © 2014 Wiley Periodicals, Inc.
Theoretical investigations of the conformational properties and 1H NMR chemical shifts for N-methyl-4-tolyl-1-(4-bromonaphthyl)amine N-phenyl-1-(4-bromonaphthyl)amine are reported. The calculations were performed at DFT level (PBE1PBE functional) using magnetically consistent 6-31G## STO##-3Gmag basis sets. Conformational amines studied potential energy surface scanning. Chemical calculated GIAO CSGT methods averaged in proportion to population corresponding conformations. Solvent effects...
Досліджено композиційні плівки, осаджені у водних розчинах електролітів, що містять іони металів і частинки вуглецевих наноматеріалів, таких як фулерен C60. Результати дослідження катодних поляризаційних кривих показали збільшення опору переносу заряду. Аналіз фазового складу металевих плівок показав наявність наночастинок (ВНЧ) всередині металевої матриці значні зміни кристалічній решітці. З результатів мікрофотографій слідує, додавання ВНЧ змінює структуру росту від стовбчатої до...
Abstract The Front Cover shows a single near‐infrared dye being laser‐excited and dimly fluorescing in an aqueous biological environment compared to bound albumin brightly the same environment. designed by Karina Kapusta. Read full text of Research Article at 10.1002/cptc.202200127 .
Presented work reports a comprehensive theoretical study on the inhibitory nature of N-arylnaphthylamines in Human Immunodeficiency Virus Integrase (HIV IN) - Lens Epithelium-Derived Growth Factor (LEDGF/p75) complexes. Factors influencing inhibition efficiency AlphaScreen% assay are evaluated and explained through structure- ligand-based studies; including molecular docking, dynamics calculations, quantitative structure-activity relationship (QSAR) approach. It has been shown that possess...