Open Access. Powered by Scholars. Published by Universities.®
- Institution
- Publication
- Publication Type
Articles 1 - 9 of 9
Full-Text Articles in Life Sciences
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
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. …
Water-Based Lead Generation, Brian Olson
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 …
Computational Modeling Of Water And Proteins In Drug Discovery, Anthony Cruz Balberdy
Computational Modeling Of Water And Proteins In Drug Discovery, Anthony Cruz Balberdy
Dissertations, Theses, and Capstone Projects
This thesis aims to improve how structural and thermodynamic properties of water on protein surfaces can be exploited to aid early stage drug discovery and lead optimization. We first discuss our development of SSTMap, a public domain software suite that maps out the properties of water on biomolecular surfaces. We then show the utility of these maps in describing differences in binding affinities between congeneric pairs of ligands. We then discuss our use of solvation maps in the prospective discovery of novel binders to cytochrome C peroxidase. Finally, we present our creation and validation of a homology model of Interleukin-24 …
Development Of Computational Tools To Target Microrna, Luo Song
Development Of Computational Tools To Target Microrna, Luo Song
Dissertations & Theses (Open Access)
MicroRNAs (a.k.a, miRNAs) play an important role in disease development. However, few of their structures have been determined and structure-based computational methods remain challenging in accurately predicting their interactions with small molecules. To address this issue, my thesis is to develop integrated approaches to screening for novel inhibitors by targeting specific structure motifs in miRNAs. The project starts with implementing a tool to find potential miRNA targets with desired motifs. I combined both sequence information of miRNAs and known RNA structure data from Protein Data Bank (PDB) to predict the miRNA structure and identify the motif to target, then I …
Capsaicin Is A Negative Allosteric Modulator Of The 5-Ht3 Receptor, Eslam El Nebrisi, Tatiana Prytkova, Dietrich Ernst Lorke, Luke Howarth, Asma Hassan Alzaabi, Keun-Hang Susan Yang, Frank Christopher Howarth, Murat Oz
Capsaicin Is A Negative Allosteric Modulator Of The 5-Ht3 Receptor, Eslam El Nebrisi, Tatiana Prytkova, Dietrich Ernst Lorke, Luke Howarth, Asma Hassan Alzaabi, Keun-Hang Susan Yang, Frank Christopher Howarth, Murat Oz
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
In this study, effects of capsaicin, an active ingredient of the capsicum plant, were investigated on human 5-hydroxytryptamine type 3 (5-HT3) receptors. Capsaicin reversibly inhibited serotonin (5-HT)-induced currents recorded by two-electrode voltage clamp method in Xenopus oocytes. The inhibition was time- and concentration-dependent with an IC50 = 62 μM. The effect of capsaicin was not altered in the presence of capsazepine, and by intracellular BAPTA injections or trans-membrane potential changes. In radio-ligand binding studies, capsaicin did not change the specific binding of the 5-HT3 antagonist [3H]GR65630, indicating that it is a noncompetitive inhibitor of …
Benzimidazole Containing Acetamide Derivatives Attenuate Neuroinflammation And Oxidative Stress In Ethanol-Induced Neurodegeneration, Muhammad Imran, Lina Tariq Al Kury, Humaira Nadeem, Fawad Ali Shah, Muzaffar Abbas, Shagufta Naz, Arif Ullah Khan, Shupeng Li
Benzimidazole Containing Acetamide Derivatives Attenuate Neuroinflammation And Oxidative Stress In Ethanol-Induced Neurodegeneration, Muhammad Imran, Lina Tariq Al Kury, Humaira Nadeem, Fawad Ali Shah, Muzaffar Abbas, Shagufta Naz, Arif Ullah Khan, Shupeng Li
All Works
© 2020 by the authors. Licensee MDPI, Basel, Switzerland. Oxidative stress-induced neuroinflammation is the prominent feature of neurodegenerative disorders, and is characterized by a gradual decline of structure and function of neurons. Many biochemical events emerge thanks to the result of this neurodegeneration, and ultimately provoke neuroinflammation, activation of microglia, and oxidative stress, leading to neuronal death. This cascade not only explains the complexity of events taking place across different stages, but also depicts the need for more effective therapeutic agents. The present study was designed to investigate the neuroprotective effects of newly synthesized benzimidazole containing acetamide derivatives, 3a (2-(4-methoxyanilino)-N-[1-(4-methylbenzene-1-sulfonyl)-1H-benzimidazol-2-yl] …
Computational Studies And Design Of Pparγ And Glut1 Inhibitors, Suliman Almahmoud
Computational Studies And Design Of Pparγ And Glut1 Inhibitors, Suliman Almahmoud
Theses & Dissertations
The peroxisome proliferator-activated receptor gamma (PPARγ) is a ligand-dependent transcription factor of the nuclear receptor superfamily that controls the expression of a variety of genes involved in fatty acid metabolism, adipogenesis, and insulin sensitivity. PPARγ is a target for insulin-sensitizing drugs, and it plays a significant function in prostate cancer. PPARγ antagonists have anti-proliferative effects in a broad range of hematopoietic and epithelial cell lines. The ligand binding domain (LBD) of PPARγ is large and has orthosteric and allosteric binding sites. Several PPARγ-ligand co-crystal structures show two bound molecules, one to the orthosteric pocket and a second to the allosteric …
Neuroprotective Effects Of Melatonin And Celecoxib Against Ethanol-Induced Neurodegeneration: A Computational And Pharmacological Approach, Lina T. Al Kury, Alam Zeb, Zain Ul Abidin, Nadeem Irshad, Imran Malik, Arooj Mohsin Alvi, Atif Ali Khan Khalil, Sareer Ahmad, Muhammad Faheem, Arif Ullah Khan, Fawad Ali Shah, Shupeng Li
Neuroprotective Effects Of Melatonin And Celecoxib Against Ethanol-Induced Neurodegeneration: A Computational And Pharmacological Approach, Lina T. Al Kury, Alam Zeb, Zain Ul Abidin, Nadeem Irshad, Imran Malik, Arooj Mohsin Alvi, Atif Ali Khan Khalil, Sareer Ahmad, Muhammad Faheem, Arif Ullah Khan, Fawad Ali Shah, Shupeng Li
All Works
© 2019 Al Kury et al. This work is published and licensed by Dove Medical Press Limited. Purpose: Melatonin and celecoxib are antioxidants and anti-inflammatory agents that exert protective effects in different experimental models. In this study, the neuroprotective effects of melatonin and celecoxib were demonstrated against ethanol-induced neuronal injury by in silico, morphological, and biochemical approaches. Methods: For the in silico study, 3-D structures were constructed and docking analysis performed. For in vivo studies, rats were treated with ethanol, melatonin, and celecoxib. Brain samples were collected for biochemical and morphological analysis. Results: Homology modeling was performed to build 3-D …
Review Of Ligand Specificity Factors For Cyp1a Subfamily Enzymes From Molecular Modeling Studies Reported To-Date, Jayalakshmi Sridhar, Navneet Goyal, Jiawang Liu, Maryam Foroozesh
Review Of Ligand Specificity Factors For Cyp1a Subfamily Enzymes From Molecular Modeling Studies Reported To-Date, Jayalakshmi Sridhar, Navneet Goyal, Jiawang Liu, Maryam Foroozesh
Faculty and Staff Publications
The cytochrome P450 (CYP) family 1A enzymes, CYP1A1 and CYP1A2, are two of the most important enzymes implicated in the metabolism of endogenous and exogenous compounds through oxidation. These enzymes are also known to metabolize environmental procarcinogens into carcinogenic species, leading to the advent of several types of cancer. The development of selective inhibitors for these P450 enzymes, mitigating procarcinogenic oxidative effects, has been the focus of many studies in recent years. CYP1A1 is mainly found in extrahepatic tissues while CYP1A2 is the major CYP enzyme in human liver. Many molecules have been found to be metabolized by both of …