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Full-Text Articles in Chemistry

Repurposing Lansoprazole And Posaconazole To Treat Leishmaniasis: Integration Of In Vitro Testing, Pharmacological Corroboration, And Mechanisms Of Action, Yash Gupta, Steven Goicoechea, Jesus G. Romero, Raman Mathur, Thomas R. Caulfield, Daniel P. Becker, Ravi Durvasula, Prakasha Kempaiah Mar 2022

Repurposing Lansoprazole And Posaconazole To Treat Leishmaniasis: Integration Of In Vitro Testing, Pharmacological Corroboration, And Mechanisms Of Action, Yash Gupta, Steven Goicoechea, Jesus G. Romero, Raman Mathur, Thomas R. Caulfield, Daniel P. Becker, Ravi Durvasula, Prakasha Kempaiah

Chemistry: Faculty Publications and Other Works

Leishmaniasis remains a serious public health problem in many tropical regions of the world. Among neglected tropical diseases, the mortality rate of leishmaniasis is second only to malaria. All currently approved therapeutics have toxic side effects and face rapidly increasing resistance. To identify existing drugs with antileishmanial activity and predict the mechanism of action, we designed a drug-discovery pipeline utilizing both in-silico and in-vitro methods. First, we screened compounds from the Selleckchem Bio-Active Compound Library containing ~1622 FDA-approved drugs and narrowed these down to 96 candidates based on data mining for possible anti-parasitic properties. Next, we completed preliminary in-vitro testing …


One Planet: One Health. A Call To Support The Initiative On A Global Science-Policy Body On Chemicals And Waste, Werner Brack, Damia Barcelo Culleres, Alistair B.A. Boxall, Helene Budzinski, Sara Castiglioni, Adrian Covaci, Valeria Dulio, Beate I. Escher, Peter Fantke, Faith Kandie, Despo Fatta-Kassinos, Felix J. Hernandez, Klara Hilscherova, Juliane Hollender, Henner Hollert, Annika Jahnke, Barbara Kasprzyk-Hordern, Stuart J. Khan, Andreas Kortenkamp, Klaus Kuemmerer, Brice Lalonde, Marja H. Lamoree, Yves Levi, Pablo Antonio Lara Martin, Cassiana C. Montagner, Christian Mougin, Titus Msagati, Joerg Oehlmann, Leo Posthuma, Malcolm Reid, Martin Reinhard, Susan D. Richardson, Et. Al. Mar 2022

One Planet: One Health. A Call To Support The Initiative On A Global Science-Policy Body On Chemicals And Waste, Werner Brack, Damia Barcelo Culleres, Alistair B.A. Boxall, Helene Budzinski, Sara Castiglioni, Adrian Covaci, Valeria Dulio, Beate I. Escher, Peter Fantke, Faith Kandie, Despo Fatta-Kassinos, Felix J. Hernandez, Klara Hilscherova, Juliane Hollender, Henner Hollert, Annika Jahnke, Barbara Kasprzyk-Hordern, Stuart J. Khan, Andreas Kortenkamp, Klaus Kuemmerer, Brice Lalonde, Marja H. Lamoree, Yves Levi, Pablo Antonio Lara Martin, Cassiana C. Montagner, Christian Mougin, Titus Msagati, Joerg Oehlmann, Leo Posthuma, Malcolm Reid, Martin Reinhard, Susan D. Richardson, Et. Al.

Faculty Publications

The chemical pollution crisis severely threatens human and environmental health globally. To tackle this challenge the establishment of an overarching international science–policy body has recently been suggested. We strongly support this initiative based on the awareness that humanity has already likely left the safe operating space within planetary boundaries for novel entities including chemical pollution. Immediate action is essential and needs to be informed by sound scientific knowledge and data compiled and critically evaluated by an overarching science–policy interface body. Major challenges for such a body are (i) to foster global knowledge production on exposure, impacts and governance going beyond …


Structural And Computational Studies Of The Sars-Cov-2 Spike Protein Binding Mechanisms With Nanobodies: From Structure And Dynamics To Avidity-Driven Nanobody Engineering, Gennady M. Verkhivker Mar 2022

Structural And Computational Studies Of The Sars-Cov-2 Spike Protein Binding Mechanisms With Nanobodies: From Structure And Dynamics To Avidity-Driven Nanobody Engineering, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

Nanobodies provide important advantages over traditional antibodies, including their smaller size and robust biochemical properties such as high thermal stability, high solubility, and the ability to be bioengineered into novel multivalent, multi-specific, and high-affinity molecules, making them a class of emerging powerful therapies against SARS-CoV-2. Recent research efforts on the design, protein engineering, and structure-functional characterization of nanobodies and their binding with SARS-CoV-2 S proteins reflected a growing realization that nanobody combinations can exploit distinct binding epitopes and leverage the intrinsic plasticity of the conformational landscape for the SARS-CoV-2 S protein to produce efficient neutralizing and mutation resistant characteristics. Structural …


The Coastal Monitor: Vol. 8 No. 4, John Tanacredi Ph.D. Mar 2022

The Coastal Monitor: Vol. 8 No. 4, John Tanacredi Ph.D.

The Coastal Monitor

The original five acre of land portion of the historic Blue Points Oyster Company is located at the southern end of Atlantic Ave in West Sayville, Islip Town, Suffolk County, New York on the shore of Great South Bay. The Center for Environmental Research and Coastal Oceans Monitoring (CERCOM) is the science field station serving Molloy College’s BCES programs in Earth & Environmental Sciences and Biology. Our mission is to provide unique hands-on educational opportunities in the physical and life sciences, in collaboration with a host of Federal, State, and local and NGO groups, to bolster students’ career path. Great …


Natural Phaeosphaeride A Derivatives Overcome Drug Resistance Of Tumor Cells And Modulate Signaling Pathways, Victoria Abzianidze, Natalia Moiseeva, Diana Suponina, Sofya Zakharenkova, Nadezhda Rogovskaya, Lidia Laletina, Alvin A. Holder, Denis Krivorotov, Alexander Bogachenkov, Alexander Garabadzhiu, Anton Ukolov, Vyacheslav Kosorukov Mar 2022

Natural Phaeosphaeride A Derivatives Overcome Drug Resistance Of Tumor Cells And Modulate Signaling Pathways, Victoria Abzianidze, Natalia Moiseeva, Diana Suponina, Sofya Zakharenkova, Nadezhda Rogovskaya, Lidia Laletina, Alvin A. Holder, Denis Krivorotov, Alexander Bogachenkov, Alexander Garabadzhiu, Anton Ukolov, Vyacheslav Kosorukov

Chemistry & Biochemistry Faculty Publications

n the present study, natural phaeosphaeride A (PPA) derivatives are synthesized. Anti-tumor studies are carried out on the PC3, K562, HCT-116, THP-1, MCF-7, A549, NCI-H929, Jurkat, and RPMI8226 tumor cell lines, and on the human embryonic kidney (HEK293) cell line. All the compounds synthesized turned out to have better efficacy than PPA towards the tumor cell lines listed. Among them, three compounds exhibited an ability to overcome the drug resistance of tumor cells associated with the overexpression of the P-glycoprotein by modulating the work of this transporter. Luminex xMAP technology was used to assess the effect of five synthesized compounds …


Studying Acetylation Of Aconitase Isozymes By Genetic Code Expansion, Jessica Araujo, Sara Ottinger, Sumana Venkat, Qinglei Gan, Chenguang Fan Mar 2022

Studying Acetylation Of Aconitase Isozymes By Genetic Code Expansion, Jessica Araujo, Sara Ottinger, Sumana Venkat, Qinglei Gan, Chenguang Fan

Chemistry & Biochemistry Faculty Publications and Presentations

Aconitase catalyzes the second reaction of the tricarboxylic acid cycle, the reversible conversion of citrate and isocitrate. Escherichia coli has two isoforms of aconitase, AcnA and AcnB. Acetylomic studies have identified acetylation at multiple lysine sites of both E. coli aconitase isozymes, but the impacts of acetylation on aconitases are unknown. In this study, we applied the genetic code expansion approach to produce 14 site-specifically acetylated aconitase variants. Enzyme assays and kinetic analyses showed that acetylation of AcnA K684 decreased the enzyme activity, while acetylation of AcnB K567 increased the enzyme activity. Further in vitro acetylation and deacetylation assays were …


Development Of Effectual Substrates For Sers By Nanostructurs-Coated Porous Silicon, Fatima J. Moaen, Hammad R. Humud, Fouad G. Hamzah Feb 2022

Development Of Effectual Substrates For Sers By Nanostructurs-Coated Porous Silicon, Fatima J. Moaen, Hammad R. Humud, Fouad G. Hamzah

Karbala International Journal of Modern Science

The current paper provides an efficient method for making active and effectual substrates used for detecting molecules by improving surface-enhanced Raman scattering (SERS). These substrates were fabricated using nanostructure-coated porous silicon. The nanostructures were prepared through the electrical exploding wire (EEW) technique. The silver nanowires (AgNWs) were coated with a polydopamine (PDA) layer to form an AgNWs@PDA colloidal solution. Then, the Ag wire was electrically exploded in the colloidal solution to form the (AgNWs@PDA@AgNPs) plasmonic nanostructures as a metal-insulator-metal. The effect of the plasmonic nanostructures’ morphologies on the absorptances spectra and SERS activities were studied utilising Rhodamine 6G (Rh6G) dye …


Preparation And Characteristics Study Of Porous Silicon For Vacuum Sensor Application, Noor S. Dawood, Mehdi Q. Zayer, Muslim F. Jawad Feb 2022

Preparation And Characteristics Study Of Porous Silicon For Vacuum Sensor Application, Noor S. Dawood, Mehdi Q. Zayer, Muslim F. Jawad

Karbala International Journal of Modern Science

Vacuum is a technique that can be employed to measure pressures less than atmosphere (101325 mbar), the vacuum is too important in numerous fields of life. In the present research, the sensor of vacuum has been produced using a porous layer of silicon (Psi). N-type of silicon wafer (Si) has been used for formulating Psi samples utilizing photo-electrochemical etching (PECE) technique. The experimental work was carried out under different etching times (30, 60, and 90 min) while fixing the other parameters, including (24%) Hydrofluoric (HF) acid and (20 mA/cm2) current density. The pore width and depth and porosity …


Intramolecular Friedel-Crafts Addition Of Indoles To Tertiary Allylic Alcohols, Bryan H. Wakefield, Romie Barnes, Traeannah Brown, Ashley M. Jones, Victoria A. Knotts, Christina Martinetti Feb 2022

Intramolecular Friedel-Crafts Addition Of Indoles To Tertiary Allylic Alcohols, Bryan H. Wakefield, Romie Barnes, Traeannah Brown, Ashley M. Jones, Victoria A. Knotts, Christina Martinetti

Journal of the South Carolina Academy of Science

An intermolecular Friedel-Crafts alkylation of indole and tertiary allylic alcohols has been developed. The allylic alcohols were synthesized using a two-step procedure, then exposure of these alcohols to diphenyl phosphate facilitated the desired annulation reaction. This reaction tolerated a variety of indole substitutions to yield 1H,2H,3H,4H-pyrido[1,2-a]indoles.


Study Of Pore Length And Chemical Composition Of Charcoal That Results From The Pyrolysis Of Coconut Shell In Bolaang Mongondow, Sulawesi, Indonesia, Meytij Jeanne Rampe, Ignatius Rachmat S. Santoso, Henny Lieke Rampe, Vistarani Arini Tiwow, Tresia Eti Ayuningsi Rorano Feb 2022

Study Of Pore Length And Chemical Composition Of Charcoal That Results From The Pyrolysis Of Coconut Shell In Bolaang Mongondow, Sulawesi, Indonesia, Meytij Jeanne Rampe, Ignatius Rachmat S. Santoso, Henny Lieke Rampe, Vistarani Arini Tiwow, Tresia Eti Ayuningsi Rorano

Karbala International Journal of Modern Science

Charcoal of coconut shell is produced by pyrolysis at 300oC and chemically activated using HCl. Both pyrolysis charcoal and chemical activation were measured and analyzed by Fourier Transform Infrared (FTIR), Scanning Electron Microscopy (SEM), and Energy Dispersive Spectroscopy (EDS). The functional groups found O-H, aliphatic C-H, aromatic C=C, C-O, and aromatic C-H. The distribution of pyrolysis charcoal pore length and chemical activation increased from 362 nm-1.02 µm to 1.10 µm-1.52 µm. The composition of carbon elements in the mass % of pyrolysis charcoal and chemical activation increased from 86.11% to 88.93%.


In-Vitro Evaluation Of High Dosage Of Curcumin Encapsulation In Palm-Oil-In-Water, Nanoemulsion Stabilized With A Sonochemical Approach, Uday Dasharath Bagale Phd, Aram Tsaturov, Irina Potoroko, Shital Potdar, Shirish Sonawane Phd Feb 2022

In-Vitro Evaluation Of High Dosage Of Curcumin Encapsulation In Palm-Oil-In-Water, Nanoemulsion Stabilized With A Sonochemical Approach, Uday Dasharath Bagale Phd, Aram Tsaturov, Irina Potoroko, Shital Potdar, Shirish Sonawane Phd

Karbala International Journal of Modern Science

Curcumin is unstable under different environmental conditions. To increase the bioavailability and stability of curcumin, it is proposed in the present study to encapsulate it in palm oil-in-water nanoemulsions using ultrasound. The present work deals with maximum curcumin encapsulation into oil forms stable nanoemulsion using a food-grade surfactant and examines its antioxidant assay and in-vitro study. The synthesized curcumin nanoemulsion (CuNE) shows particle size in the range of 14.7 ± 3 nm, 95 ± 0.5% encapsulation efficiency, and provides stability against different environmental parameters. Furthermore, in-vitro analysis of high dosage CuNE shows more than 80-90% retention during simulated gastric and …


Exploring Pathways From Data To Knowledge To Insights In The Pharmaceutical Industry: ‘Introducing The Pharmaceutical Knowledge Ecosystem’, Melanie J. Adams, Paige E. Kane, Anne Greene (Editor), Martin Lipa Feb 2022

Exploring Pathways From Data To Knowledge To Insights In The Pharmaceutical Industry: ‘Introducing The Pharmaceutical Knowledge Ecosystem’, Melanie J. Adams, Paige E. Kane, Anne Greene (Editor), Martin Lipa

Level 3

The ecosystem of how the pharmaceutical industry acquires data, transforms these data into tangible knowledge, and derives valuable insights throughout the process, is highly complex. Data, information, knowledge, and the resulting insights, are necessary to support decision- making, manage risk, problem solve, ensure product realisation, enable continual improvement, and enhance operational effectiveness. Building on the fundamental concepts established in the well-known Data Information Knowledge Wisdom (DIKW) hierarchy, this paper reviews the basic concepts involved in the DIKW pathway and begins to relate these concepts to both established capabilities (e.g., PAT), existing requirements (e.g., data integrity), and emerging trends in the …


Improving Risk-Based Decision Making (Rbdm) Effectiveness Through A Framework Which Integrates Knowledge And Risk, Martin Lipa, Valerie Mulholland, Anne Greene (Editor) Feb 2022

Improving Risk-Based Decision Making (Rbdm) Effectiveness Through A Framework Which Integrates Knowledge And Risk, Martin Lipa, Valerie Mulholland, Anne Greene (Editor)

Level 3

This paper explores the emergence of the importance of knowledge in Risk-Based Decision Making (RBDM) and Quality Risk Management (QRM) through a detailed review of ICH Q9(R1) (Step 2) and presents a framework(the RKI cycle) to integrate knowledge and risk and associated six principles to operationalise it.


Amorphization Of Pseudocapacitive T−Nb2O5 Accelerates Lithium Diffusivity As Revealed Using Tunable Isomorphic Architectures, Wessel Van Den Bergh, Sean Wechsler, Hasala Nadeesini Lokupitiya, Lauren Jarocha, Kwangnam Kim, James Chapman, Kyoung E. Kweon, Brandon C. Wood, Steve Heald, Morgan Stefik Phd Feb 2022

Amorphization Of Pseudocapacitive T−Nb2O5 Accelerates Lithium Diffusivity As Revealed Using Tunable Isomorphic Architectures, Wessel Van Den Bergh, Sean Wechsler, Hasala Nadeesini Lokupitiya, Lauren Jarocha, Kwangnam Kim, James Chapman, Kyoung E. Kweon, Brandon C. Wood, Steve Heald, Morgan Stefik Phd

Faculty Publications

Intercalationpseudocapacitancecan combinecapacitor-likepower densitieswith battery-likeenergy densities.Such surface-limitedbehaviorrequiresrapid diffusionwhere amorphizationcan increasesolid-statediffusivity.Here intercalationpseudoca-pacitivematerialswith tailoredextentsof amorphizationin T-Nb2O5are first reported.Amorphizationwas characterizedwithWAXS, XPS, XAFS, and EPR which suggesteda peroxide-rich(O22) surface that was consistentwith DFT predictions.A seriesof tunableisomorphicarchitecturesenabledcomparisonswhileindependentlyvaryingtransportparameters.Throughprocessof elimination,solid-statelithium diffusionwas identifiedas thedominantdiffusive-constraintdictatingthe maximumvoltagesweep rate for surface-limitedkinetics(vSLT), termed the Surface-LimitedThreshold(SLT). ThevSLTincreasedwith amorphizationhoweverstable cycling requiredcrystallineT-Nb2O5. A current-responsemodel using series-impedanceswell-matchedtheseobservations.This perspectiverevealedthat amorphizationof T-Nb2O5enhancedsolid-statediffusionby 12.2% and increasedsurface-limitationsby 17.0% (stablesamples).This approachenabledretaining95% lithiationcapacityat ~800mVs1(1,600C-rate equivalent).


Allosteric Determinants Of The Sars-Cov-2 Spike Protein Binding With Nanobodies: Examining Mechanisms Of Mutational Escape And Sensitivity Of The Omicron Variant, Gennady M. Verkhivker Feb 2022

Allosteric Determinants Of The Sars-Cov-2 Spike Protein Binding With Nanobodies: Examining Mechanisms Of Mutational Escape And Sensitivity Of The Omicron Variant, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

Structural and biochemical studies have recently revealed a range of rationally engineered nanobodies with efficient neutralizing capacity against the SARS-CoV-2 virus and resilience against mutational escape. In this study, we performed a comprehensive computational analysis of the SARS-CoV-2 spike trimer complexes with single nanobodies Nb6, VHH E, and complex with VHH E/VHH V nanobody combination. We combined coarse-grained and all-atom molecular simulations and collective dynamics analysis with binding free energy scanning, perturbation-response scanning, and network centrality analysis to examine mechanisms of nanobody-induced allosteric modulation and cooperativity in the SARS-CoV-2 spike trimer complexes with these nanobodies. By quantifying energetic and allosteric …


Silver Nanoparticles Synthesized By Nd: Yag Laser Ablation Technique: Characterization And Antibacterial Activity, Sahar Naji Rashid Msc., Kadhim A. Aadim Ph.D., Awatif Sabir Jasim Ph.D. Feb 2022

Silver Nanoparticles Synthesized By Nd: Yag Laser Ablation Technique: Characterization And Antibacterial Activity, Sahar Naji Rashid Msc., Kadhim A. Aadim Ph.D., Awatif Sabir Jasim Ph.D.

Karbala International Journal of Modern Science

The pulsed laser ablation in liquid (PLAL) technique can produce high purity nanoparticles, it is a top-down physical method based on the principle of dividing metal ion bulk precursors into metal atoms, this method was used in this work to synthesize silver nanoparticles (AgPNs) by using Nd: YAG laser with two wavelengths (355 nm) and (532 nm) at energies (500 mJ) and (600 mJ) respectively, with the number of pulses (500, 600, 700, 800, and 900 pulses) for each wavelength. The properties of the prepared nanoparticles were investigated by UV-Vis, XRD, SEM with EDX, AFM, and FTIR analysis and then …


Simulation And Improvement Of The Efficiency Of The Cfts Solar Cell Using Scaps-1d, Hardan T. Ghanem Dr., Ayed N. Saleh, Muaamer A. Kamil Feb 2022

Simulation And Improvement Of The Efficiency Of The Cfts Solar Cell Using Scaps-1d, Hardan T. Ghanem Dr., Ayed N. Saleh, Muaamer A. Kamil

Karbala International Journal of Modern Science

A simulation of the AZO/i-ZnO/CdS/CFTS solar cell was carried out using SCAPS software. The results were obtained (Voc=0.55 V, Jsc=6.2 mA/cm2, FF=39 %, ɳ=1.35 %). Simulation results were compared with experimental research and we got convergence in the results (Voc=0.56 V, Jsc=6.5 mA/cm2, FF=37 %, ɳ=1.37 %). The simulated solar cell is improved by increasing the doping concentration and thickness of the buffer and absorption layers. The efficiency of the solar cell was improved to ɳ=4.29%, fill factor FF=52.92%, open circuit voltage Voc=0.74 V and short circuit current Jsc=10.8 mA/cm2


Molecular Characterization Of Wild Pleurotus Ostreatus (Mw457626) And Evaluation Of Β-Glucans Polysaccharide Activities, Ghazwan Q. Hasan Ph.D., Shimal Y. Abdulhadi Ph.D. Feb 2022

Molecular Characterization Of Wild Pleurotus Ostreatus (Mw457626) And Evaluation Of Β-Glucans Polysaccharide Activities, Ghazwan Q. Hasan Ph.D., Shimal Y. Abdulhadi Ph.D.

Karbala International Journal of Modern Science

Pleurotus ostreatus is a common cultivated edible mushroom worldwide. The fruiting bodies of P. ostreatus is a rich source of a β-glucans polysaccharide. The current study aimed to investigate the effectiveness of β-glucans as a natural polysaccharide produced by P. ostreatus as an antioxidant, antimicrobial, and anticancer. The molecular identification of P. ostreatus isolate was confirmed by Internal Transcribed Spacer (ITS) sequence. The sequence alignment and phylogenetic evolutionary relationship of studied ITS sequence were performed against some deposited sequences in GenBank. The analysis of high-performance liquid chromatography (HPLC) as well as the result of fourier transform infrared spectroscopy …


Escherichia Coli Alanyl-Trna Synthetase Maintains Proofreading Activity And Translational Accuracy Under Oxidative Stress, Arundhati Kavoor, Paul Kelly, Michael Ibba Feb 2022

Escherichia Coli Alanyl-Trna Synthetase Maintains Proofreading Activity And Translational Accuracy Under Oxidative Stress, Arundhati Kavoor, Paul Kelly, Michael Ibba

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Aminoacyl-tRNA synthetases (aaRSs) are enzymes that synthesize aminoacyl-tRNAs to facilitate translation of the genetic code. Quality control by aaRS proofreading and other mechanisms maintains translational accuracy, which promotes cellular viability. Systematic disruption of proofreading, as recently demonstrated for alanyl-tRNA synthetase (AlaRS), leads to dysregulation of the proteome and reduced viability. Recent studies showed that environmental challenges such as exposure to reactive oxygen species can also alter aaRS synthetic and proofreading functions, prompting us to investigate if oxidation might positively or negatively affect AlaRS activity. We found that while oxidation leads to modification of several residues in Escherichia coli AlaRS, unlike …


Editorial Board Feb 2022

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.


Ppld Is A De-N-Acetylase Of The Cell Wall Linkage Unit Of Streptococcal Rhamnopolysaccharides, Jeffrey S. Rush, Prakash Parajuli, Alessandro Ruda, Jian Li, Amol Arunrao Pohane, Svetlana Zamakhaeva, Mohammad M. Rahman, Jennifer C. Chang, Artemis Gogos, Cameron W. Kenner, Gérard Lambeau, Michael J. Federle, Konstantin V. Korotkov, Göran Widmalm, Natalia Korotkova Feb 2022

Ppld Is A De-N-Acetylase Of The Cell Wall Linkage Unit Of Streptococcal Rhamnopolysaccharides, Jeffrey S. Rush, Prakash Parajuli, Alessandro Ruda, Jian Li, Amol Arunrao Pohane, Svetlana Zamakhaeva, Mohammad M. Rahman, Jennifer C. Chang, Artemis Gogos, Cameron W. Kenner, Gérard Lambeau, Michael J. Federle, Konstantin V. Korotkov, Göran Widmalm, Natalia Korotkova

Molecular and Cellular Biochemistry Faculty Publications

The cell wall of the human bacterial pathogen Group A Streptococcus (GAS) consists of peptidoglycan decorated with the Lancefield group A carbohydrate (GAC). GAC is a promising target for the development of GAS vaccines. In this study, employing chemical, compositional, and NMR methods, we show that GAC is attached to peptidoglycan via glucosamine 1-phosphate. This structural feature makes the GAC-peptidoglycan linkage highly sensitive to cleavage by nitrous acid and resistant to mild acid conditions. Using this characteristic of the GAS cell wall, we identify PplD as a protein required for deacetylation of linkage N-acetylglucosamine (GlcNAc). X-ray structural analysis indicates …


College Of Natural Sciences Newsletter, February 2022, College Of Natural Sciences Feb 2022

College Of Natural Sciences Newsletter, February 2022, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

Volume 3, Issue 2

Page 1 Dean's Message
Page 2 Awards & Recognition
Page 3-4 Media Coverage of CNS
Page 5- 6 Local Boy Scouts Earn Their Chemistry Merit Badges
Page 7-8 Mount Vernon Teacher Wins 2022 South Dakota Outstanding Physical Science Teacher Award
Page 9 Middle Schoolers Visit SDSU
Page 10 Microbiology Club Tours POET
Page 11 53rd Geography Convention
Page 12 Open PRAIRIE Data


Docking And Molecular Dynamic Of Microalgae Compounds As Potential Inhibitors Of Beta-Lactamase, Roberto Pestana-Nobles, Yani Aranguren-Diaz, Elwi Machado-Sierra, Juvenal Yosa, Nataly J. Galan-Freyle,, Laura X. Sepulveda-Montano, Daniel G. Kuroda, Leonardo C. Pacheco-Londono Feb 2022

Docking And Molecular Dynamic Of Microalgae Compounds As Potential Inhibitors Of Beta-Lactamase, Roberto Pestana-Nobles, Yani Aranguren-Diaz, Elwi Machado-Sierra, Juvenal Yosa, Nataly J. Galan-Freyle,, Laura X. Sepulveda-Montano, Daniel G. Kuroda, Leonardo C. Pacheco-Londono

Faculty Publications

Bacterial resistance is responsible for a wide variety of health problems, both in children and adults. The persistence of symptoms and infections are mainly treated with beta-lactam antibiotics. The increasing resistance to those antibiotics by bacterial pathogens generated the emergence of extended-spectrum beta-lactamases (ESBLs), an actual public health problem. This is due to rapid mutations of bacteria when exposed to antibiotics. In this case, beta-lactamases are enzymes used by bacteria to hydrolyze the beta-lactam rings present in the antibiotics. Therefore, it was necessary to explore novel molecules as potential beta-lactamases inhibitors to find antibacterial compounds against infection caused by ESBLs. …


Whole-Genome Sequencing And Rna-Seq Reveal Differences In Genetic Mechanism For Flowering Response Between Weedy Rice And Cultivated Rice, Richard S. Garcia, Sapphire Coronejo, Jonathan Concepcion, Prasanta K. Subudhi Feb 2022

Whole-Genome Sequencing And Rna-Seq Reveal Differences In Genetic Mechanism For Flowering Response Between Weedy Rice And Cultivated Rice, Richard S. Garcia, Sapphire Coronejo, Jonathan Concepcion, Prasanta K. Subudhi

Faculty Publications

Flowering is a key agronomic trait that influences adaptation and productivity. Previous studies have indicated the genetic complexity associated with the flowering response in a photoinsensitive weedy rice accession PSRR-1 despite the presence of a photosensitive allele of a key flowering gene Hd1. In this study, we used whole-genome and RNA sequencing data from both cultivated and weedy rice to add further insights. The de novo assembly of unaligned sequences predicted 225 genes, in which 45 were specific to PSRR-1, including two genes associated with flowering. Comparison of the variants in PSRR-1 with the 3K rice genome (RG) dataset identified …


Water-Based Lead Generation, Brian Olson Feb 2022

Water-Based Lead Generation, Brian Olson

Dissertations, Theses, and Capstone Projects

Water-based Lead Generation. The opioid epidemic and the SARS-CoV-2 pandemic are current serious challenges whose devastating effects could be assuaged through the development of new drugs. Opioids that are functional painkillers, that are less likely to cause overdose, and small molecule drugs that could inhibit the life cycle of SARS-CoV-2 would be useful. The work herein investigated the use of water molecules for lead generation in drug development against opioid receptors and SARS-CoV-2 viral proteins. In opioid receptor binding sites, purported bridging waters were obtained from crystal waters or from molecular dynamics simulations, as Hydration Site Analysis was used to …


Imidazole Derivative Improves Antioxidant Status And Causes Differential Alteration Of Redox-Status In Drosophila Melanogaster, Elizabeth Temidayo Oluwayemi, Oluwakemi Josephine Awakan, Abiodun Omokehinde Eseola, Winfried Plass, Oluyomi Stephen Adeyemi Jan 2022

Imidazole Derivative Improves Antioxidant Status And Causes Differential Alteration Of Redox-Status In Drosophila Melanogaster, Elizabeth Temidayo Oluwayemi, Oluwakemi Josephine Awakan, Abiodun Omokehinde Eseola, Winfried Plass, Oluyomi Stephen Adeyemi

Karbala International Journal of Modern Science

This study investigated the toxicity of a new imidazole compound, 1-(1,4,5-triphenyl-1H-imidazol-2-yl)-naphthalen-2-ol, through the evaluation of selected oxidative stress markers and antioxidants. Both male and female D. melanogaster (3–5 days old) were fed a diet containing the imidazole derivative (20, 50, and 100 mg IMZ/kg diet) for five days. After cessation of imidazole treatment, half the population of the imidazole-exposed flies was homogenized for biochemical assays, while the other half of the flies was allowed to have a normal diet for an additional five days to see if any induced effect would be resolved. Imidazole derivatives did not significantly …


Glcms Based Multi-Inputs 1d Cnn Deep Learning Neural Network For Covid-19 Texture Feature Extraction And Classification, Elaf Ali Abbood, Tawfiq A. Al-Assadi Jan 2022

Glcms Based Multi-Inputs 1d Cnn Deep Learning Neural Network For Covid-19 Texture Feature Extraction And Classification, Elaf Ali Abbood, Tawfiq A. Al-Assadi

Karbala International Journal of Modern Science

Coronavirus disease 2019 epidemic (COVID-19) is an infectious disease that appeared because of the newest version of discovered coronavirus. The advent and rapid spread of this disease over the world necessitated a concerted effort to contain and eradicate it. Computer Tomography (CT) imaging and X-Ray images are considered as one of the important medical examinations used for disease diagnosis. To speed up and confirm the correctness of the medical diagnosis, many artificial intelligence techniques and machine learning methods are proposed. In this paper, a new and efficient proposed system is introduced to extract appropriate and meaningful features for CT scans …


A Convenient Green Method To Synthesize Β-Carotene From Edible Carrot And Nanoparticle Formation, Baker A. Joda, Zena M. Abed Al-Kadhim, Hussian J. Ahmed, Alaa K. H. Al-Khalaf Jan 2022

A Convenient Green Method To Synthesize Β-Carotene From Edible Carrot And Nanoparticle Formation, Baker A. Joda, Zena M. Abed Al-Kadhim, Hussian J. Ahmed, Alaa K. H. Al-Khalaf

Karbala International Journal of Modern Science

A simple green chemistry approach was used to synthesize β-carotene from edible carrot without using solvent and heat. In this study, beta-carotene was extracted from edible carrots through a natural extraction method with several physical technical steps. The extracted sample was isolated using high-performance liquid chromatography (HPLC). A β-carotene peak was detected from HPLC with an absorbance maximum (2.135 mAU). The absorption of UV-Visible spectrum indicated that beta-carotene absorbs most strongly between 230-300 and 400-500 nm. The functional groups, namely, C=C (1649 cm-1), =C-H (900-900 cm-1) vibrations of antisymmetric deformation of CH3 groups and CH …


Machine Learning-Based Soft Computing Regression Analysis Approach For Crime Data Prediction, Rabia Musheer Aziz, Aftab Hussain, Prajwal Sharma, Pavan Kumar Jan 2022

Machine Learning-Based Soft Computing Regression Analysis Approach For Crime Data Prediction, Rabia Musheer Aziz, Aftab Hussain, Prajwal Sharma, Pavan Kumar

Karbala International Journal of Modern Science

The crime rate in India is considerably increasing day by day. Consequently, the data associated with crime is also increasing, opening doors for data-driven approaches to these data to extract insightful knowledge, which can help police and other law enforcement organizations of the country in crime control and prevention. Crime prediction using machine learning algorithms on crime data can predict region-wise crime counts. In this paper, a machine learning-based soft computing regression analysis approach for Indian Crime Data Analysis (ICDA) is proposed. Different regression algorithms, namely, Simple Linear Regression (SLR), Multiple Linear Regression (MLR), Decision Tree Regression (DTR), Support Vector …


Directions For The Development Of Personal Subsidiary Farms And Increasing Sources Of Income In The Future, Yakupov Kabil Jan 2022

Directions For The Development Of Personal Subsidiary Farms And Increasing Sources Of Income In The Future, Yakupov Kabil

Karakalpak Scientific Journal

This article discusses the features of the development of personal subsidiary farms in modern conditions, defines their functions in the agrarian economy and in the life of society as a whole. Modern agrarian policy provides for the development of various forms of management, including personal subsidiary farms. Personal subsidiary farms are an organic part of the agricultural sectors and make a significant contribution to solving the food problem of the country. The provision of the population with food products is carried out by personal subsidiary farms through their own consumption, as well as the sale of surplus products.