Physical Sciences and Mathematics Commons^™

Farmer To Pharmacist: Curcumin As An Anti-Invasive And Antimetastatic Agent For The Treatment Of Cancer, Debasish Bandyopadhyay

Chemistry Faculty Publications and Presentations

A huge number of compounds are widely distributed in nature and many of these possess medicinal/biological/pharmacological activity. Curcumin, a polyphenol derived from the rhizomes (underground stems) of Curcuma longa Linn (a member of the ginger family, commonly known as turmeric) is a culinary spice and therapeutic used in India for thousands of years to induce color and flavor in food as well as to treat a wide array of diseases. The origin of turmeric as spice and folklore medicine is so old that it is lost in legend. Curcumin has many beneficial pharmacological effects which includes, but are not limited …

Sign Me Up! Determining Motivation For High School Chemistry Students Enrolling In A Second Year Chemistry Course, Nilda N. Camarena

Theses and Dissertations - UTB/UTPA

A sample of 108 Pre-AP Chemistry students in Texas participated in a study to determine motivational factors for enrolling in AP Chemistry and University Chemistry. The factors measured were academic attitude, perceptions of chemistry, confidence level in chemistry, and expectations/experiences in the chemistry class. Students completed two questionnaires, one at the beginning of the year and one at the end. Four high school campuses from two school districts in Texas participated. Two campuses were traditional high schools and two were smaller magnet schools. The results from this study are able to confirm that there are definite correlations between academic attitudes, …

Imaging, Spectroscopic, Mechanical And Biocompatibility Studies Of Electrospun Tecoflex® Eg 80a Nanofibers And Composites Thereof Containing Multiwalled Carbon Nanotubes, Javier Macossay-Torres, Faheem A. Sheikh, Travis Cantu, Thomas Eubanks, M. Esther Salinas, Chakavak S. Farhangi, Hassan Ahmad, M. Shamshi Hassan, Myung-Seob Khil, Shivani K. Maffi, Hern Kim, Gary L. Bowlin

Chemistry Faculty Publications and Presentations

The present study discusses the design, development and characterization of electrospun Tecoflex® EG 80A class of polyurethane nanofibers and the incorporation of multiwalled carbon nanotubes (MWCNTs) to these materials. Scanning electron microscopy results confirmed the presence of polymer nanofibers, which showed a decrease in fiber diameter at 0.5% wt. and 1% wt. MWCNTs loadings, while transmission electron microscopy showed evidence of the MWCNTs embedded within the polymer matrix. The fourier transform infrared spectroscopy and Raman spectroscopy were used to elucidate the polymer-MWCNTs intermolecular interactions, indicating that the C-N and N-H bonds in polyurethanes are responsible for the interactions with MWCNTs. …

Study Of As(Iii) And As(V) Oxoanion Adsorption Onto Single And Mixed Ferrite And Hausmannite Nanomaterials, Sandra Garcia, Saima Sardar, Stephanie Maldonado, Velia Garcia, C Tamez, Jason Parsons

Chemistry Faculty Publications and Presentations

The removal of arsenic(III) and arsenic(V) from an aqueous solution through adsorption on to Fe3O4, MnFe2O4, 50% Mn substituted Fe3O4, 75% Mn substituted Fe3O4, and Mn3O4 nanomaterials was investigated. Characterization of the nanomaterials using XRD showed only pure phases for Mn3O4, MnFe2O4, and Fe3O4. The 50% and 75% substituted nanomaterials were found to be mixtures of Mn3O4 and Fe3O4. From batch studies the optimum binding pH of arsenic(III) and arsenic(V) to the nanomaterials was determined to be pH 3. The binding capacity for As(III) and As(VI) to the various nanomaterials was determined using Isotherm studies. The binding capacity of Fe3O4 …

Sorption Of Cr(Iii) And Cr(Vi) To High And Low Pressure Synthetic Nano-Magnetite (Fe3o4)Particles, Jason Parsons, Jeffrey Hernandez, Christina M. Gonzalez, J. L. Gardea-Torresdey

Chemistry Faculty Publications and Presentations

The binding of Cr(III) and Cr(VI) to synthetic nano-magnetie particles synthesized under open vessel conditions and a microwave assisted hydrothermal synthesis techniques was investigated. Batch studies showed that the binding of both the Cr(III) and Cr(VI) bound to the nano-materials in a pH dependent manner. The Cr(III) maximized at binding at pH 4 and 100% binding. Similarly, the Cr(VI) ions showed a maximum binding of 100% at pH 4. The data from the time dependency studies showed for the most part the majority of the binding occurred within the first 5 minutes of contact with the nanomaterial and remained constant …

Thermodynamics, Kinetics, And Activation Energy Studies Of The Sorption Of Chromium(Iii) And Chromium(Vi) To A Mn 3 O 4 Nanomaterial, Yvette Cantu, Abril Remes, Alejandra Reyna, Denise Martinez, Jahaziel Villarreal, Hilda Ramos, Samantha Trevino, C Tamez, A Martinez, Thomas Eubanks, Jason Parsons

Chemistry Faculty Publications and Presentations

In this study, a manganese oxide, Mn3O4 was used to remove chromium(III) and chromium(VI) from aqueous solutions. The Mn3O4 nanomaterial was synthesized through a precipitation method, and was characterized using XRD, which confirmed the material had a crystal structure similar to hausmannite. In addition, using Scherrer's equation it was determined that the nanomaterial had an average grain size of 19.5 ± 1.10 nm. A study of the effects of pH on the binding of chromium(III) and chromium(VI) showed that the optimum binding pH was 4 and 3 respectively. Batch isotherm studies were performed to determine the binding capacity of chromium(III), …

Sorption Of Cr(Iii) And Cr(Vi) To High And Low Pressure Synthetic Nano-Magnetite (Fe3o4)Particles, Jason Parsons, Jeffrey Hernandez, Christina M. Gonzalez, J. L. Gardea-Torresdey

Chemistry Faculty Publications and Presentations

The binding of Cr(III) and Cr(VI) to synthetic nano-magnetie particles synthesized under open vessel conditions and a microwave assisted hydrothermal synthesis techniques was investigated. Batch studies showed that the binding of both the Cr(III) and Cr(VI) bound to the nano-materials in a pH dependent manner. The Cr(III) maximized at binding at pH 4 and 100% binding. Similarly, the Cr(VI) ions showed a maximum binding of 100% at pH 4. The data from the time dependency studies showed for the most part the majority of the binding occurred within the first 5 minutes of contact with the nanomaterial and remained constant …

An Expeditious Green Route Toward 2-Aryl-4- Phenyl-1h-Imidazoles, Debasish Bandyopadhyay, Lauren C. Smith, Daniel R. Garcia, Ram Naresh Yadav, Bimal K. Banik

Chemistry Faculty Publications and Presentations

Background: Azaheterocycles are an important class of compounds because of their highly potent medicinal activities, and the imidazole subcategory is of special interest in regard to drug discovery research.

Findings: An expeditious synthetic protocol of 2-aryl-4-phenyl-1H-imidazoles has been accomplished by reacting phenylglyoxal monohydrate, ammonium acetate, and aldehyde under sonication. Following this green approach a series of 2-aryl-4-phenyl-1H-imidazoles has been synthesized using diversely substituted aldehydes.

Conclusions: A rapid and simple synthetic procedure to synthesize diversely substituted 2-aryl-4-phenyl-1H-imidazoles has been reported. Other salient features of this protocol include milder conditions, atom-economy, easy extraction, and minimum wastes. The present procedure may find application …

Advances In Molecular Quantum Chemistry Contained In The Q-Chem 4 Program Package, Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T. B. Gilbert, Michael Wormit, Shervin Fatehi

Chemistry Faculty Publications and Presentations

A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of …

Publisher’S Note: “Derivative Couplings Between Tddft Excited States Obtained By Direct Differentiation In The Tamm-Dancoff Approximation” [J. Chem. Phys. 141, 024114 (2014)], Qi Ou, Shervin Fatehi, Ethan Alguire, Yihan Shao, Joseph Subotnik

Chemistry Faculty Publications and Presentations

No abstract provided.

Derivative Couplings Between Tddft Excited States Obtained By Direct Differentiation In The Tamm-Dancoff Approximation, Qi Ou, Shervin Fatehi, Ethan Alguire, Yihan Shao, Joseph Subotnik

Chemistry Faculty Publications and Presentations

Working within the Tamm-Dancoff approximation, we calculate the derivative couplings between time-dependent density-functional theory excited states by assuming that the Kohn-Sham superposition of singly excited determinants represents a true electronic wavefunction. All Pulay terms are included in our derivative coupling expression. The reasonability of our approach can be established by noting that, for closely separated electronic states in the infinite basis limit, our final expres- sion agrees exactly with the Chernyak-Mukamel expression (with transition densities from response theory). Finally, we also validate our approach empirically by analyzing the behavior of the derivative couplings around the T1/T2 conical intersection of benzaldehyde.

Biodegradable Electrospun Nanofibers Coated With Platelet-Rich Plasma For Cell Adhesion And Proliferation, Luis Diaz-Gomez, Carmen Alvarez-Lorenzo, Angel Concheiro, Maite Silva, Fernando Dominguez, Faheem A. Sheikh, Travis Cantu, Raj Desai, Vanessa L. Garcia, Javier Macossay-Torres

Chemistry Faculty Publications and Presentations

Biodegradable electrospun poly(ε-caprolactone) (PCL) scaffolds were coated with platelet-rich plasma (PRP) to improve cell adhesion and proliferation. PRP was obtained from human buffy coat, and tested on human adipose-derived mesenchymal stem cells (MSC) to confirm cell proliferation and cytocompatibility. Then, PRP was adsorbed on the PCL scaffolds via lyophilization, which resulted in uniform sponge-like coating of 2.85 (s.d. 0.14) mg/mg. The scaffolds were evaluated regarding mechanical properties (Young’s modulus, tensile stress and tensile strain), sustained release of total protein and growth factors (PDGF-BB, TGF-β1 and VEGF), and hemocompatibility. MSC seeded on the PRP-PCL nanofibers showed an increased adhesion and proliferation …

A Screening Platform For Identification Of Compounds That Inhibit Protein Synthesis In Pseudomonas Aeruginosa, Yanmei Hu

Theses and Dissertations - UTB/UTPA

Pseudomonas aeruginosa is a Gram-negative pathogenic bacteria and a common cause of nosocomial infections. This pathogen has recently garnered attention due to its pan-resistance. We have developed a poly(U) mRNA-directed aminoacylation/translation (A/T) protein synthesis system from P. aeruginosa. The concentration of each component of the system has been arrived at through multiple rounds of optimization. Poly-phenylalanine synthesis in the system was monitored using scintillation proximity assays (SPA). This system has been used to screen two natural compound libraries (>1100) and a number of the compounds that inhibit greater than 50% of the activity of the system have been identified. …

Monitoring Citrus Nutrition In The Rio Grande Valley For Fertilizer Recommendations, Iram Lopez

Theses and Dissertations - UTB/UTPA

Soil fertility and plant nutrition is crucial for a better yield and consistent harvest in the Rio Grande Valley for local farmers growing citrus trees. A field of oranges and a field of grapefruits were monitored and nutrition deficiencies were noticed that played an important role during fruit set. Soil samples that were taken throughout the year were analyzed via a carbon dioxide extraction method that mimics the way plants naturally take up nutrients or extract nutrients from every soil type. Macronutrients such as the N, P, K, Na, Ca, Mg and some of the micronutrients (Zn, Fe, Mn, and …

Metal Oxide Nanostructures For Energy Conversion And Storage, Xing Sun

Theses and Dissertations - UTB/UTPA

With the depletion of non-renewable resources and the related problems such as environmental pollutions and global warming effect, the society urgently needs more efficient and controllable energy conversion and storage systems. Three-dimensional ZnO nanoforests were prepared and morphology-tunable, which benefits both of energy conversion and storage systems. Willow-like ZnO nanoforests led the highest conversion efficiency of photoelectrochemical water splitting in reported pure ZnO nanostructures. Compared with nanowire arrays, ZnO@MnO2 nanoforests delivered 5 times higher specific capacitances within the same footprint area. V2O5@PPy exhibited higher specific capacitance and better rate stability than pure V2O5 nanofibers. This work lays the foundation for …

Cloning And Characterization Of Ef-Tu And Ef-Ts From Streptococcus Pneumoniae, Carlos Eduardo Rivera

Theses and Dissertations - UTB/UTPA

Antibiotic resistance is a prevalent threat to public health around the world, and resistance among strains of Streptococcus pneumoniae is growing rapidly. This increasing resistance elevates the demand for new drug discoveries. This research attempts to develop a means to combat S. pneumoniae by targeting protein synthesis for the discovery of new antibacterial agents. Protein synthesis components, elongation factor Tu (EF-Tu) and elongation factor Ts (EF-Ts) facilitate many steps in the biosynthesis of proteins and are therefore essential proteins involved in protein synthesis. EF-Tu and EF-Ts were cloned, expressed, purified, and enzymatically characterized to help develop a screening system that …

Communication: Conical Intersections Between Vibrationally Adiabatic Surfaces In Methanol, Mahesh B. Dawadi, David S. Perry

Chemistry Faculty Publications and Presentations

A set of seven conical intersections (CI’s) in methanol between vibrationally adiabatic surfaces is reported. The intersecting surfaces represent the energies of the two asymmetric CH stretch vibrations regarded as adiabatic functions of the torsion and COH bend angles. The ab initio data are well described by an extended Zwanziger and Grant (E ⊗ e) model [J. W. Zwanziger and E. R. Grant, J. Chem. Phys. 87, 2954 (1987)] that might also be regarded as an extension of the XHL model [L.-H. Xu, J. T. Hougen, and R. M. Lees, J. Mol. Spectrosc. 293–294, 38 (2013)]. …

Prepubertal Exposure To Arsenic(Iii) Suppresses Circulating Insulin-Like Growth Factor-1 (Igf-1) Delaying Sexual Maturation In Female Rats, Michael P. Reilly, James C. Saca, Alina Hamilton, Rene F. Solano, Jesse R. Rivera, Wendy Innis-Whitehouse, Jason Parsons, Robert K. Dearth

Biology Faculty Publications and Presentations

Arsenic (As) is a prevalent environmental toxin readily accessible for human consumption and has been identified as an endocrine disruptor. However, it is not known what impact As has on female sexual maturation. Therefore, in the present study, we investigated the effects of prepubertal exposure on mammary gland development and pubertal onset in female rats. Results showed that prepubertal exposure to 10 mg/kg of arsenite (As(III)) delayed vaginal opening (VO) and prepubertal mammary gland maturation. We determined that As accumulates in the liver, disrupts hepatocyte function and suppresses serum levels of the puberty related hormone insulin-like growth factor 1 (IGF-1) …

Crucial Positively Charged Residues For Ligand Activation Of The Gpr35 Receptor, Pingwei Zhao, Tom R. Lane, Helen G.L. Gao, Dow P. Hurst, Evangelia Kotsikorou, Long Le, Eugen Brailoiu, Patricia H. Reggio, Mary E. Abood

Chemistry Faculty Publications and Presentations

GPR35 is a G protein-coupled receptor expressed in the immune, gastrointestinal, and nervous systems in gastric carcinomas and is implicated in heart failure and pain perception. We investigated residues in GPR35 responsible for ligand activation and the receptor structure in the active state. GPR35 contains numerous positively charged amino acids that face into the binding pocket that cluster in two distinct receptor regions, TMH3-4-5-6 and TMH1-2-7. Computer modeling implicated TMH3-4-5-6 for activation by the GPR35 agonists zaprinast and pamoic acid. Mutation results for the TMH1-2-7 region of GPR35 showed no change in ligand efficacies at the K1.32A, R2.65A, R7.33A, and …

Analysis Of Localized Diabatic States Beyond The Condon Approximation For Excitation Energy Transfer Processes, Ethan Alguire, Shervin Fatehi, Yihan Shao, Joseph E. Subotnik

Chemistry Faculty Publications and Presentations

In a previous paper [Fatehi, S.; et al. J. Chem. Phys. 2013, 139, 124112], we demonstrated a practical method by which analytic derivative couplings of Boys-localized CIS states can be obtained. In this paper, we now apply that same method to the analysis of triplet–triplet energy transfer systems studied by Closs and collaborators [Closs, G. L.; et al. J. Am. Chem. Soc.1988, 110, 2652]. For the systems examined, we are able to conclude that (i) the derivative coupling in the BoysOV basis is negligible, and (ii) the diabatic coupling will likely change little over the configuration space explored …

The Cytotoxic Effect Of 2-Acylated-1,4-Naphthohydroquinones On Leukemia/Lymphoma Cells, Diego A. Pedroza, Fernando De Leon, Armando Varela-Ramirez, Carolina Lerma, Renato J. Aguilera, Shizue Mito

Chemistry Faculty Publications and Presentations

Here, we tested seven 2-acylated-1,4-hydronaphthoquinones for their cytotoxic effects on a panel of cancer lymphoma/leukemia cells and compared to a non-cancer origin cell line. Several naphthohydroquinones exhibited selective cytotoxic effects on lymphoma/leukemia cells with lowest activity on non-cancer cells. The mode of cell death induced by an acylated naphthohydroquinone, which has a long alkyl chain, was found to be via apoptosis. Furthermore, the naphthohydroquinone provoked mitochondria depolarization and activation of its downstream effector, caspase-3, thus implicating the intrinsic apoptotic pathway as its mechanism to exert cell death.

Synthesis Of Novel C-4 Disubstituted Β-Lactams Through Staudinger Cycloaddition Reaction, Robert Rodriguez, Anjali Nambiar, Ram N. Yadav, Bimal K. Banik

Chemistry Faculty Publications and Presentations

Synthesis of novel C-4 disubstituted beta-lactam that has N-methyl pyrrole system has been achieved through Staudinger cycloaddition reaction of acid chloride and imine. Interestingly, this reaction has produced a single stereoisomer.