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Computational Investigation Of The Unveils Nsd2 Inhibition Potential Of Berberis Vulgaris, Sambucus Nigra, And Morus Alba Through Virtual Screening, Molecular Docking, Md Simulation, And Dft Analyses, Supriyo Saha, Vanshita Gupta, Ahad Hossain, Prinsa Prinsa, Jannatul Ferdous, Kiran Bharat Lokhande, Vikash Jakhmola, Sarkar M. A. Kawsar

Karbala International Journal of Modern Science

Nuclear receptor binding set domain protein 2 (NSD2) plays a key role in chromatin regulation and is associated with different cancers and other developmental problems. Berries are rich in major secondary metabolites with anticancer properties. Here, we virtually screened 145 berry phytochemicals as putative NSD2 inhibitors via structure-based virtual screening, molecular docking, MD simulations, and DFT and ADMET analyses. Among them, α-carotene had the maximum docking score of -9.9 kcal/mol, followed by sulfuretin and β-amyrin. MD simulation analysis revealed that the dynamic behavior of the ligand‒NSD2 complexes was within the limit, indicating no significant changes in the structural integrity of …

Antimicrobial Effect Of Herbs Extracted With Ethanol Compared To Ampicillin, Brianna Neilan, Laura Rowe

Posters-at-the-Capitol

Antibiotics are commonly used to treat bacterial infections within the medical field, however there are growing concerns of antibiotic resistance. Before the introduction of antibiotics herbs were commonly used to treat infections, and herbal medicine is still used in many communities and cultures. Bacteria’s increasing resistance to traditional antibiotics has caused herbal medicines to become a significant research topic recently. Methods of herbal medicine preparation include preparing teas using hot water, and tinctures that soak herbs in alcohol for several weeks. Previous research has shown significant antimicrobial effects of some herbs when soaked in water and other liquids. The aim …

Photolysis And Sublimation Chemistry Of Ammonium Cyanide With Relevance To Cometary Environments, O. H. Wilkins, K. M. Yocum, Vincent J. Esposito, E. Harel, S. N. Milam, P. A. Gerakines

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Bulk nitrogen is depleted in solar system objects, including the terrestrial planets, chondritic meteorites, and comets. Recently, it was suggested that cometary nitrogen may be locked up in ammonium salts—ionic solids comprising ammonia (NH₃) and an acid such as hydrogen cyanide (HCN)—based on Rosetta/ROSINA data from comet 67P/Churyumov–Gerasimanko. Among the proposed salts to have been found in 67P were ammonium cyanide (NH₄CN) and ammonium cyanate (NH₄OCN), which were inferred from identifying HCN, cyanamide (NH₂CN), and isocyanic acid (HNCO) in the mass spectrometry data collected in the coma of 67P. However, the relationship …

Associations Between Social Determinants Of Health And Mental Health Disorders Among U.S. Population: A Cross-Sectional Study, S. Tanarsuwongkul

Faculty Publications

Aims

The impact of social determinants of health (SDOH) on mental health is increasingly realized. A comprehensive study examining the associations of SDOH with mental health disorders has yet to be accomplished. This study evaluated the associations between five domains of SDOH and the SDOH summary score and mental health disorders in the United States.

Methods

We analyzed data from a diverse group of participants enrolled in the All of Us research programme, a research programme to gather data from one million people living in the United States, in a cross-sectional design. The primary exposure was SDOH based on Healthy …

Synthesis And Characterization Of Bimetallic Plasmonic Nanoparticles Using Linear And Nonlinear Spectroscopy, Daniel Babayode

LSU Doctoral Dissertations

Recent exploration in the field of nanomaterials has led to the investigation of noble metal nanoparticles for various nanomedical applications. The spectroscopy of these nanoparticles is studied using both linear and nonlinear optical processes such as second harmonic generation (SHG), two-photon fluorescence (TPF), and extinction spectroscopy. Details pertaining to the growth dynamics of silver-gold core-shell (Ag@Au CS) nanoparticles (NPs) and gold-silver-gold core-shell-shell (Au@Ag@Au CSS) nanoparticles (NPs) are currently being investigated in order to obtain better control and optimization of the nanoparticle size and surface morphology. Transmission electron microscopy (TEM) images show that the nanoparticles have tunable core and shell sizes …

Targeting Streptococcus Mutans Diadenylate Cyclase For The Prevention Of Dental Caries, Edwin Miguel Rojas

All ETDs from UAB

Streptococcus mutans (S. mutans) is the primary etiological agent involved in the initiation and progression of dental caries. S. mutans forms robust biofilms on the tooth surface, and current preventative treatments, such as oral rinses, eliminate both pathogenic and commensal oral species. Therefore, there is an urgent need for therapeutics which selectively inhibit S. mutans biofilms while keeping the oral microbiome intact. The diadenylate cyclase (DAC) enzyme in S. mutans plays a key role in biofilm formation. DAC converts adenosine triphosphate (ATP) into cyclic di-AMP (c-di-AMP), a secondary messenger involved in several cellular pathways. Increased levels of c-di-AMP have shown …

Development Of Momordica Saponin-Based Vaccine Adjuvants, Hyunjung Kim

All ETDs from UAB

Vaccine adjuvants are indispensable substances that help induce a fast, potent, and durable immune response when administered with vaccine antigens. Among the FDA-approved vaccine adjuvants for human use, three of the most recently approved ones contain saponin adjuvant QS-21. To address QS-21’s inherent drawbacks, we investigated the adjuvant activity of a series of saponin-based semisynthetic vaccine adjuvants, including VSA-1 and VSA-2, prepared from natural Momordica saponins I and II in one-step. The natural saponins precursors are isolated from the widely available and inexpensive seeds of Momordica cochinchinensis SPRENG. In general, VSA adjuvants can enhance both humoral and cellular immune responses …

Evaluation Of Green Tea Yoghurt Enriched With Lacticaseibacillus Paracasei E1 Microcapsules On Macrophage M1 Profile In High Fat-Fructose Diet Mice, Esha Ardiansyah, Nur Alfi Maghfirotus Sa’Adah, Rahmi Izati, Belinda Nabiila Al Faizah, Dawama Nur Fadlilah, Septhyanti Aprilia Kavitarna, Mochammad Fitri Atho’Illah, Siti Nur Arifah, Yoga Dwi Jatmiko, Muhaimin Rifa’I

Karbala International Journal of Modern Science

Obesity is caused by an energy imbalance that increases chronic low-grade inflammation, including macrophage cell infiltration. Adipose tissue macrophages are polarized into pro-inflammatory macrophage type 1 (M1), secrete large amounts of pro-inflammatory cytokines, and activate transcription factors. Yoghurt with probiotics is popular at all ages for its health benefits and must be protected by microencapsulation. Green tea (Camellia sinensis L.) fortification provides yoghurt nutrients while improving its functional qualities and bioactivity. This study aimed to evaluate the effect of microencapsulation of Lacticaseibacillus paracasei E1 in green tea yoghurt (GTY) on the profile of M1 macrophages in mice fed a …

Production And Radiochemistry Of Theranostic Radioscandium Nuclides, Shelbie Jaylene Cingoranelli

All ETDs from UAB

In nuclear medicine, theranostics utilizes radionuclide pairs for diagnosis and therapy. Radioscandium isotopes (43Sc, 44Sc, and 47Sc) offer a promising alternative to the 68Ga/177Lu theranostic pair due to their identical radiolabeling conditions, complexes and in vivo pharmacokinetics. 43Sc (t1/2=3.89h, β+=88%) and 44Sc (t1/2 =3.97h. β+=94.3%) are suitable for Positron Emission Tomography (PET) imaging whereas 47Sc (t1/2=3.3d. Eβ-ave=162keV) is suitable for targeted radiotherapy and Single Photon Emission Computed Tomography (SPECT). These isotopes require production routes that lead to high radionuclidic purity and radiochemistry development for incorporation into radiopharmaceuticals. This study explores the production, purification, and application of these isotopes. The proton …

Elucidating The Role Of The Secondary Coordination Sphere In Tuning Reactivity Of Synthetic Heme Superoxide Complexes And Other Biologically Relevant Intermediates, Garrett B. Tolbert

All ETDs from UAB

Tryptophan catabolizing human heme-dioxyganase enzymes have been linked to a multitude of disease conditions; therefore, understanding the mechanistic details of their function is of great interest to facilitate the design of effective inhibitors for therapeutic applications. Synthetic model systems have demonstrated dioxygenation of indole moieties, elucidating key mechanistic details of the overall reaction. However, the contrastingly low reactivity of the synthetic heme-superoxide intermediates compared to those of dioxygenase enzymes necessitates the revaluation of these models with direct relevance to their biological mode of action. Herein, we report detailed mechanistic studies on the reactivity of model porphyrin systems with installed non-covalent …

Development Of Interface-Specific Two-Dimensional Vibrational-Electronic (I2d-Ve) Spectroscopy For Vibronic Couplings At Interfaces, Yuqin Qian, Zhi-Chao Huang-Fu, Jesse B. Brown, Yi Rao

Chemistry and Biochemistry Faculty Publications

Bulk 2D electronic–vibrational (2D-EV) and 2D vibrational–electronic spectroscopies (2D-VE) were previously developed to correlate the electronic and vibrational degrees of freedom simultaneously, which allow for the study of couplings between electronic and vibrational transitions in photo-chemical systems. Such bulk-dominated methods have been used to extensively study molecular systems, providing unique information such as coherence sensitivity, molecular configurations, enhanced resolution, and correlated states and their dynamics. However, the analogy of interfacial 2D spectroscopy has fallen behind. Our recent work presented interface-specific 2D-EV spectroscopy (i2D-EV). In this work, we develop interface-specific two-dimensional vibrational–electronic spectroscopy (i2D-VE). The fourth-order spectroscopy is based on a …

Development And Characterization Of Sodium Alginate-Based Active Edible Films Functionalized With Olive Mill Wastewater Extract, Nassima Hadri, Mohamed Didi Ould El-Hadj, Zineb Mahcene, Fatih Bozkurt, Rusen Metin Yildirim, Youcef Rahmani, Aicha Tedjani, Muhammet Arici

Karbala International Journal of Modern Science

Phenolic compounds from olive mill wastewater (PCO) of Algerian origin were used to produce sodium alginate-based active films using the casting method. The effects of adding various concentrations of PCO (0%, 0.1%, and 0.2% w/v) were evaluated regarding the molecular, morphological, thermal, physicochemical, optical, barrier, biodegradability, antimicrobial, and antioxidant properties of the alginate films. The FTIR and SEM results elucidated the development of a coherent cross-linked structure attributed to hydrogen bonding interactions between PCO and alginate chains. Consequently, the films exhibited enhanced crystallinity and thermal stability, as revealed by DSC analysis. Moreover, PCO addition positively influenced several film properties, including …

Analysis Of Phytochemicals In Watercress Leaves Using Chromatographic, Spectroscopic And In-Vitro Approaches, Bidisha Roy Sengupta

Faculty Publications

No abstract provided.

Biofilm-Based Biomonitoring Of Treated Wastewater Using Bacillus Thuringiensis: Toward Sustainable Water Reuse, Bidisha Roy Sengupta, Kefa K. Onchoke, Olabisi O. Ogunlewe, Robert Friedfeld

Faculty Publications

No abstract provided.

Mechanism Of Napthenic Acid Binding To Dissolved Organic Matter, Clarissa Jules

Theses and Dissertations

The oil sands in Alberta, Canada are being destroyed by oil extraction because remediation methods have proven largely ineffective. One toxic byproduct of oil extraction is a family of cyclical surfactant organic acids known as naphthenic acids (NAs). They are toxic to aquatic life, including fish, frogs, and aquatic birds. It is suspected that NAs bind to humic acid, a major organic component of soil, in dissolved organic matter in natural water, making them difficult to remove by conventional remediation methods. This problem prompts the following question: what is the binding mechanism between NAs and humic acid when dissolved in …

Protein-Metal Interactions Of A-Synuclein And Bioactive Transition Metals Via Molecular Dynamics, Gonzalo R. Vazquez

Theses and Dissertations

Parkinson’s Disease (PD) is a neurodegenerative movement disorder which has been found to target the dopaminergic neurons of the substantia nigra. It is characterized by the formation of masses known as Lewy Bodies, formed by aggregates of the intrinsically disordered protein (IDP) -synuclein (asyn). Research suggests that alpha synuclein can undergo aggregation in the presence of heavy metals, which may accumulate in the body through a variety of mechanisms. To study how metals may play a role in wildtype (WT) asyn aggregation, MD simulation of the protein was performed in the presence of bioactive transition metals including Fe2+, Fe3+, Cu+, …

Electrochemical And Conformational Patterns Of S-Glycosides And The Synthesis Of Schistosoma Mansoni Antigens, Bhavesh Rajendra Deore

Theses and Dissertations

This thesis dives into two relevant fields in carbohydrate science: reactivity and conformation. We centered our attention on S-glycosides, a common class of glycosyl donors and glycomimetics, to study the influence exerted by the structural architecture over the conformational properties about flexible bonds and the reactivity towards electrochemical activation. Studying the conformational properties of sugars is key to understanding the molecular recognition mechanisms underlying their biological functions. Moreover, a well understanding of how the molecular components affect free rotation about bonds can be valuable information to design improved glycomimetic drug candidates. On the other hand, electrosynthesis is a promising application …

Synthesis And Characterization Of Novel Coumarin Derivatives, Jeanmeil M. Nestor

Theses and Dissertations

An optimized approach toward the synthesis of representative coumarin derivatives is described. In addition to standard heat application methods, microwave-assisted coupling has proven beneficial in generating the targeted molecular hybrids which will serve as key templates in the development of new drugs to address resistance and specificity challenges. The coumarin moiety is a fantastic scaffold for molecular hybridization and has gained much warranted attention due to its efficacy in anticancer, antibacterial, and antitumor activity. In this research, novel molecular hybrids of umbelliferone were synthesized and fully characterized as new potential players in the anticancer, antitumor and antibiotic race, as well …

Adsorption And Recovery Studies Of Cadmium And Lead Ions Using Biowaste Adsorbents From Aqueous Solutions, Liang Feng

Theses and Dissertations

The use of low-cost biowaste adsorbents for the removal of toxic metal ions from aqueous solutions offers significant environmental benefits and demonstrates strong potential. This study evaluated luffa peels and chamomile flowers as low-cost biosorbents for the adsorption and recovery of Cd2+ and Pb2+ ions in both batch and column modes. To enhance adsorption capacity, the biosorbents were treated with 0.4 M HNO3 or 0.4 M NaOH. Fourier transform infrared spectroscopy (FTIR) characterization showed that surface OH, C=O, CO and COO groups played a role in the adsorption process. Batch adsorption studies indicated an order of adsorption capacity as follows: …

Developing Phenanthroimidazole-Based Fluorescent Sensors For Efficient Analyte Detection, Brian Kellogg

Masters Theses & Specialist Projects

The highly efficient design and synthesis of organic fluorophores with an excellent quantum yield have received extensive attention. Compared with instrumental techniques, fluorescent sensors derived from organic small molecules offer many impressive benefits, such as selective detection, lower cost, and higher efficiency. Various detection mechanisms such as colorimetric, ratiometric, and fluorescence turn on/off have been reported for single analyte detection. Developing molecular probes that are capable of detecting two (or more than two) different analytes (cations, anions, and/or biomolecules) had emerged as a new research area and attracted considerable attention in the field of chemo- and biosensors.

Phenanthroimidazole represents a …

Determining The Concentrations Of Trace Metals In Caffeinated Beverages By Icp-Aes, Lillian B. Gruss, James O'Donoghue, Maya Schram

Research and Creativity Symposium

A myriad of different caffeinated beverages are advertised and readily available to consumers. Previous research has identified the presence of elevated levels of metals unsafe for consumption in many of these beverages, energy drinks in particularly. We aim to analyze concentrations of chromium, aluminum, and lead, three such metals, in a variety of different caffeinated beverages. A calibration curve relating concentration of chromium, lead and aluminum to corrected peak height for five solutions of standardized concentration was created using a ThermoFisher iCAP 6000 Series. The same instrument was then used to analyze samples of eight different caffeinated beverages. The corrected …

Artificial Intelligence In Enzyme Engineering, Margret Pagare

Seton Hall Biochemistry II Annals of Student Reviews

No abstract provided.

Review Of Protein-Protein Interaction Prediction Using Artificial Intelligence, Brian Ng

Seton Hall Biochemistry II Annals of Student Reviews

No abstract provided.

Artificial Intelligence In Aptamer Design: Current Research In Machine Learning, Jennifer L. Matthews

Seton Hall Biochemistry II Annals of Student Reviews

No abstract provided.

How Ai Has Improved And Built Upon Previous Methods In Determining Protein Structures And Folding, Alexander J. Bulsiewicz

Seton Hall Biochemistry II Annals of Student Reviews

No abstract provided.

Biological And Chemical Evaluation Of Amide-Based Cjoc42 Derivatives As Potential Gankyrin-Inhibitors For The Treatment Of Breast, Lung, And Liver Cancer, Benita Britton-George

Theses and Dissertations

Gankyrin is an ankyrin-repeat protein overexpressed in certain cancers and is responsible for cell growth and proliferation. Gankyrin is important to the development of many types of cancer, including breast, lung, and liver cancer. Consequently, gankyrin and its various protein-protein interactions, are prospective therapeutic targets for inhibiting the progression of certain cancers. In 2016, the first small molecule inhibitor of gankyrin, cjoc42, was discovered and subsequently demonstrated modest antiproliferative activity against liver cancer cells. Previous work from our lab demonstrated that replacing the sulfonate ester of cjoc42 with an amide group significantly improved gankyrin binding while enhancing antiproliferative activity against …

Qualitative Analysis Via Network Models Of Human Dynamin-1 Throughout Gtp Hydrolysis, Kevin Brian Schulman

Theses and Dissertations

This thesis aims to elucidate the molecular mechanisms by which nucleotide binding dictates the intrinsic dynamics and to understand the functional conformational changes of Human Dynamin-1 during the GTP hydrolysis cycle through the use of Elastic Network Models (ENM). A comprehensive understanding of this process is crucial given dynamin's role in clathrin-mediated endocytosis (CME). The research utilized both experimentally derived crystal structures and AlphaFold-predicted structures of dynamin, specifically examining the GTPase and Bundle Signaling Element (BSE) domains across nucleotide-free, GTP-bound, GDP-bound, and transition states. The essential features of the research methodology involved a multi-scale computational approach. Qualitative analyses were performed …

Cold Atmospheric Plasma Induced Degradation Of Organophosphate Pesticides On Kevlar Swatches, Ta Chun Lin, Victor Somtochukwu Mbanugo, Boluwatife Stephen Ojo, Yue-Wern Huang, Marek Locmelis, Frank Daoru Han

Biological Sciences Faculty Research & Creative Works

Cold atmospheric plasma (CAP) was evaluated for degrading organophosphate pesticide (OP) residues (acephate, malathion, and dimethoate) from Kevlar fabrics. Fourier transform-Infrared (FTIR) spectroscopy, scanning electron microscope (SEM) imaging and tensile strength testing confirmed that CAP treatment preserved Kevlar's structural integrity and mechanical properties. Results show degradation efficiency increased with higher power, shorter discharge gaps, and longer exposure duration. Hyperspectral imaging supported the detection of plasma-induced spectral changes, reinforcing the presence of reactive species. The strong oxidative potential of CAP facilitated the rapid breakdown of OPs into nontoxic byproducts. These findings demonstrate the potential of CAP as a portable, energy-efficient solution …

Syntheses And Characterization Of Isomeric 3-Bromopropanol Capped Oligoviologens, Marcus Anthony White

Theses, Dissertations and Capstones

The work described in this thesis has generated new oligoviologen structures designed to facilitate the formation of supermolecules that incorporate photoactive and redox-active groups. These viologens have several potential uses; for example, the 4+ oligoviologen (viologen 5) exhibits solvatochromic properties in various polar protic and polar aprotic solvents, indicating suitability for use as a solvatochromic dye. The syntheses of bis(4,4’-bipyridine)ortho-xylene, bis(4,4’-bipyridine)meta-xylene, and bis(4,4’-bipyridine)para-xylene were demonstrated through ¹H NMR characterization and confirmed through literature. Bis(4,4’-bipyridine)ortho-xylene, bis(4,4’-bipyridine)meta-xylene, and bis(4,4’-bipyridine)para-xylene were produced in 68%, 72%, and 54% yields, respectively. 4,4’-Bipyridine-1-[4-(bromomethyl)phenylmethyl]-1’- …

Joanne Stubbe And The Mechanistic Study Of Ribonucleotide Reductases, Madysen York

Natural Sciences Student Research Presentations

To catalyze the formation of deoxyribonucleotides from ribonucleotides, the enzyme has to remove an hydroxyl from the ribose sugar part of the molecule (circled in in green) (“Ribonucleotide Reductase”).

The problem is that hydroxyl doesn’t naturally want to break from the base it is attached to, leaving many researchers unable to discern the chemical process going on inside these enzymes that make the bond break possible (Strauss).