Recent Submissions

  • Ion-Dependent Conformational Plasticity of Telomeric G-Hairpins and G-Quadruplexes 

    Salsbury, Alexa M.; Michel, Haley M.; Lemkul, Justin A. (American Chemical Society, 2022-07-12)
    Telomeric DNA is guanine-rich and can adopt structures such as G-quadruplexes (GQs) and G-hairpins. Telomeric GQs influence genome stability and telomerase activity, making understanding of enzyme-GQ interactions and ...
  • Identification of the Target for a Transition Metal-alpha-Amino Acid Complex Antibiotic Against Mycobacterium smegmatis 

    Karpin, George W.; Merola, Joseph S.; Falkinham, Joseph O. III (2021-06-25)
    Spontaneous mutants of Mycobacterium smegmatis strain mc(2)155 resistant to 1-PG (iridium-L-phenylglycine complex), an antimycobacterial antibiotic, were isolated. Based on the discovery that some 1-PG-resistant mutants ...
  • Integration of experimental data and use of automated fitting methods in developing protein force fields 

    Polêto, Marcelo D.; Lemkul, Justin A. (Springer Nature, 2022-03-18)
    The development of accurate protein force fields has been the cornerstone of molecular simulations for the past 50 years. During this period, many lessons have been learned regarding the use of experimental target data and ...
  • Cation competition and recruitment around the c-kit1 G-quadruplex using polarizable simulations 

    Salsbury, Alexa M.; Lemkul, Justin A. (2021-06-01)
    Nucleic acid-ion interactions are fundamentally important to the physical, energetic, and conformational properties of DNA and RNA. These interactions help fold and stabilize highly ordered secondary and tertiary structures, ...
  • The Pro-Inflammatory Chemokines CXCL9, CXCL10 and CXCL11 Are Upregulated Following SARS-CoV-2 Infection in an AKT-Dependent Manner 

    Callahan, Victoria; Hawks, Seth A.; Crawford, Matthew A.; Lehman, Caitlin W.; Morrison, Holly A.; Ivester, Hannah M.; Akhrymuk, Ivan V.; Boghdeh, Niloufar; Flor, Rafaela; Finkielstein, Carla V.; Allen, Irving C.; Weger-Lucarelli, James; Duggal, Nisha K.; Hughes, Molly A.; Kehn-Hall, Kylene (MDPI, 2021-06-03)
    Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a highly transmissible RNA virus that is the causative agent of the Coronavirus disease 2019 (COVID-19) pandemic. Patients with severe COVID-19 may develop ...
  • High-Throughput Screen for Inhibitors of the Type IV Pilus Assembly ATPase PilB 

    Dye, Keane J.; Vogelaar, Nancy J.; Sobrado, Pablo; Yang, Zhaomin (2021-03)
    The bacterial type IV pilus (T4P) is a prominent virulence factor in many significant human pathogens, some of which have become increasingly antibiotic resistant. Antivirulence chemotherapeutics are considered a promising ...
  • Safety of drug use in patients with a primary mitochondrial disease: An international Delphi-based consensus 

    De Vries, Maaike C.; Brown, David A.; Allen, Mitchell E.; Bindoff, Laurence; Gorman, Grainne S.; Karaa, Amel; Keshavan, Nandaki; Lamperti, Costanza; McFarland, Robert; Ng, Yi Shiau; O'Callaghan, Mar; Pitceathly, Robert D. S.; Rahman, Shamima; Russel, Frans G. M.; Varhaug, Kristin N.; Schirris, Tom J. J.; Mancuso, Michelangelo (2020-07)
    Clinical guidance is often sought when prescribing drugs for patients with primary mitochondrial disease. Theoretical considerations concerning drug safety in patients with mitochondrial disease may lead to unnecessary ...
  • The cardiolipin-binding peptide elamipretide mitigates fragmentation of cristae networks following cardiac ischemia reperfusion in rats 

    Allen, Mitchell E.; Pennington, Edward Ross; Perry, Justin B.; Dadoo, Sahil; Makrecka-Kuka, Marina; Dambrova, Maija; Moukdar, Fatiha; Patel, Hetal D.; Han, Xianlin; Kidd, Grahame K.; Benson, Emily K.; Raisch, Tristan B.; Poelzing, Steven; Brown, David A.; Shaikh, Saame Raza (2020-07-17)
    Allen and Pennington et al. show that the cardiolipin-binding peptide elamipretide mitigates disease-induced fragmentation of cristae networks following cardiac ischemia reperfusion in rats. This study suggests that ...
  • Structural, in silico, and functional analysis of a Disabled-2-derived peptide for recognition of sulfatides 

    Song, Wei; Gottschalk, Carter J.; Tang, Tuo-Xian; Biscardi, Andrew; Ellena, Jeffrey F.; Finkielstein, Carla V.; Brown, Anne M.; Capelluto, Daniel G. S. (2020-08-11)
    Disabled-2 (Dab2) is an adaptor protein that regulates the extent of platelet aggregation by two mechanisms. In the first mechanism, Dab2 intracellularly downregulates the integrin alpha (IIb)beta (3) receptor, converting ...
  • Photoacoustic microscopy reveals the hemodynamic basis of sphingosine 1-phosphate-induced neuroprotection against ischemic stroke 

    Cao, Rui; Li, Jun; Kharel, Yugesh; Zhang, Chenchu; Morris, Emily; Santos, Webster L.; Lynch, Kevin R.; Zuo, Zhiyi; Hu, Song (IvySpring, 2018-11-29)
    Rationale: Emerging evidence has suggested that sphingosine 1-phosphate (S1P), a bioactive metabolite of sphingolipids, may play an important role in the pathophysiological processes of cerebral hypoxia and ischemia. ...
  • Mechanism of sphingosine 1-phosphate clearance from blood 

    Kharel, Yugesh; Huang, Tao; Salamon, Anita; Harris, Thurl E.; Santos, Webster L.; Lynch, Kevin R. (Portland Press, 2020-03-06)
    The interplay of sphingosine 1-phosphate (S1P) synthetic and degradative enzymes as well as S1P exporters creates concentration gradients that are a fundamental to S1P biology. Extracellular S1P levels, such as in blood ...
  • Identification of a novel mitochondrial uncoupler that does not depolarize the plasma membrane 

    Kenwood, Brandon M.; Weaver, Janelle L.; Bajwa, Amandeep; Poon, Ivan K.; Byrne, Frances L.; Murrow, Beverley A.; Calderone, Joseph A.; Huang, Liping; Divakaruni, Ajit S.; Tomsig, Jose L.; Okabe, Kohki; Lo, Ryan H.; Coleman, G. Cameron; Columbus, Linda; Yan, Zhen; Saucerman, Jeffrey J.; Smith, Jeffrey S.; Holmes, Jeffrey W.; Lynch, Kevin R.; Ravichandran, Kodi S.; Uchiyama, Seiichi; Santos, Webster L.; Rogers, George W.; Okusa, Mark D.; Bayliss, Douglas A.; Hoehn, Kyle L. (Elsevier, 2013)
    Dysregulation of oxidative phosphorylation is associated with increased mitochondrial reactive oxygen species production and some of the most prevalent human diseases including obesity, cancer, diabetes, neurodegeneration, ...
  • Phenotypic screen for oxygen consumption rate identifies an anti-cancer naphthoquinone that induces mitochondrial oxidative stress 

    Byrne, Frances L.; Olzomer, Ellen M.; Marriott, Gabriella R.; Quek, Lake-Ee; Katen, Alice; Su, Jacky; Nelson, Marin E.; Hart-Smith, Gene; Larance, Mark; Sebesfi, Veronica F.; Cuff, Jeff; Martyn, Gabriella E.; Childress, Elizabeth; Alexopoulos, Stephanie J.; Poon, Ivan K.; Faux, Maree C.; Burgess, Antony W.; Reid, Glen; McCarroll, Joshua A.; Santos, Webster L.; Quinlan, Kate G. R.; Turner, Nigel; Fazakerley, Daniel J.; Kumar, Naresh; Hoehn, Kyle L. (2020-01)
    A hallmark of cancer cells is their ability to reprogram nutrient metabolism. Thus, disruption to this phenotype is a potential avenue for anti-cancer therapy. Herein we used a phenotypic chemical library screening approach ...
  • Flavin oxidation in flavin dependent N-monooxygenase 

    Sobrado, Pablo; Robinson, Reeder; Klancher, Catherine; Rodriguez, Pedro (2019-01-02)
  • Peripheral loss of EphA4 ameliorates TBI-induced neuroinflammation and tissue damage 

    Kowalski, Elizabeth A.; Chen, Jiang; Hazy, Amanda; Fritsch, Lauren E.; Gudenschwager-Basso, Erwin K.; Chen, Michael; Wang, Xia; Qian, Yun; Zhou, Mingjun; Byerly, Matthew; Pickrell, Alicia M.; Matson, John B.; Allen, Irving C.; Theus, Michelle H. (2019-11-11)
    Background The continuum of pro- and anti-inflammatory response elicited by traumatic brain injury (TBI) is suggested to play a key role in the outcome of TBI; however, the underlying mechanisms remain ill -defined. Methods Here, ...
  • Mobilization studies in mice deficient in sphingosine kinase 2 support a crucial role of the plasma level of sphingosine-1-phosphate in the egress of hematopoietic stem progenitor cells 

    Adamiak, Mateusz; Chelvarajan, Lakshman; Lynch, Kevin R.; Santos, Webster L.; Abdel-Latif, Ahmed; Ratajczak, Mariusz Z. (2017-09-12)
    Sphingosine-1-phosphate (S1P) is a bioactive lipid involved in cell signaling and, if released from cells, also plays a crucial role in regulating the trafficking of lympho-hematopoietic cells, including primitive hematopoietic ...
  • Saccharomyces cerevisiae as a platform for assessing sphingolipid lipid kinase inhibitors 

    Kharel, Yugesh; Agah, Sayeh; Huang, Tao; Mendelson, Anna J.; Eletu, Oluwafunmilayo T.; Barkey-Bircannl, Peter; Gesualdil, James; Smith, Jeffrey S.; Santos, Webster L.; Lynch, Kevin R. (PLOS, 2018-04-19)
    Successful medicinal chemistry campaigns to discover and optimize sphingosine kinase inhibitors require a robust assay for screening chemical libraries and for determining rank order potencies. Existing assays for these ...
  • Inhibiting neurotransmitter reuptake 

    Chemistry; Center for Drug Discovery; Virginia Tech Intellectual Properties, Inc.; Mayo Foundation for Medical Edication and Research; Carlier, Paul R.; Richelson, Elliott; Fauq, Abdul H.; Monceaux, Christopher J. (United States Patent and Trademark Office, 2018-04-17)
    This document relates to compounds as well as methods and materials involved in modulating neurotransmitter reuptake. For example, compounds, methods for synthesizing compounds, and methods for inhibiting neurotransmitter ...
  • Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond 

    Van Voorhis, Wesley C.; Adams, John H.; Adelfio, Roberto; Ahyong, Vida; Akabas, Myles H.; Alano, Pietro; Alday, Aintzane; Resto, Yesmalie Aleman; Alsibaee, Aishah; Alzualde, Ainhoa; Andrews, Katherine T.; Avery, Simon V.; Avery, Vicky M.; Ayong, Lawrence; Baker, Mark; Baker, Stephen; Ben Mamoun, Choukri; Bhatia, Sangeeta; Bickle, Quentin; Bounaadja, Lotfi; Bowling, Tana; Bosch, Juergen; Boucher, Lauren E.; Boyom, Fabrice F.; Brea, Jose; Brennan, Marian; Burton, Audrey; Caffrey, Conor R.; Camarda, Grazia; Carrasquilla, Manuela; Carter, Dee; Cassera, Maria B.; Cheng, Ken Chih-Chien; Chindaudomsate, Worathad; Chubb, Anthony; Colon, Beatrice L.; Colon-Lopez, Daisy D.; Corbett, Yolanda; Crowther, Gregory J.; Cowan, Noemi; D'Alessandro, Sarah; Le Dang, Na; Delves, Michael; DeRisi, Joseph L.; Du, Alan Y.; Duffy, Sandra; El-Sayed, Shimaa Abd El-Salam; Ferdig, Michael T.; Robledo, Jose A. Fernandez; Fidock, David A.; Florent, Isabelle; Fokou, Patrick V. T.; Galstian, Ani; Javier Gamo, Francisco; Gokool, Suzanne; Gold, Ben; Golub, Todd; Goldgof, Gregory M.; Guha, Rajarshi; Guiguemde, W. Armand; Gural, Nil; Guy, R. Kiplin; Hansen, Michael A. E.; Hanson, Kirsten K.; Hemphill, Andrew; van Huijsduijnen, Rob Hooft; Horii, Takaaki; Horrocks, Paul; Hughes, Tyler B.; Huston, Christopher; Igarashi, Ikuo; Ingram-Sieber, Katrin; Itoe, Maurice A.; Jadhav, Ajit; Jensen, Amornrat Naranuntarat; Jensen, Laran T.; Jiang, Rays H. Y.; Kaiser, Annette; Keiser, Jennifer; Ketas, Thomas; Kicka, Sebastien; Kim, Sunyoung; Kirk, Kiaran; Kumar, Vidya P.; Kyle, Dennis E.; Jose Lafuente, Maria; Landfear, Scott; Lee, Nathan; Lee, Sukjun; Lehane, Adele M.; Li, Fengwu; Little, David; Liu, Liqiong; Llinas, Manuel; Loza, Maria I.; Lubar, Aristea; Lucantoni, Leonardo; Lucet, Isabelle; Maes, Louis; Mancama, Dalu; Mansour, Nuha R.; March, Sandra; McGowan, Sheena; Vera, Iset Medina; Meister, Stephan; Mercer, Luke; Mestres, Jordi; Mfopa, Alvine N.; Misra, Raj N.; Moon, Seunghyun; Moore, John P.; Rodrigues da Costa, Francielly Morais; Mueller, Joachim; Muriana, Arantza; Hewitt, Stephen Nakazawa; Nare, Bakela; Nathan, Carl; Narraidoo, Nathalie; Nawaratna, Sujeevi; Ojo, Kayode K.; Ortiz, Diana; Panic, Gordana; Papadatos, George; Parapini, Silvia; Patra, Kailash; Ngoc Pham; Prats, Sarah; Plouffe, David M.; Poulsen, Sally-Ann; Pradhan, Anupam; Quevedo, Celia; Quinn, Ronald J.; Rice, Christopher A.; Rizk, Mohamed Abdo; Ruecker, Andrea; St Onge, Robert; Ferreira, Rafaela Salgado; Samra, Jasmeet; Robinett, Natalie G.; Schlecht, Ulrich; Schmitt, Marjorie; Villela, Filipe Silva; Silvestrini, Francesco; Sinden, Robert; Smith, Dennis A.; Soldati, Thierry; Spitzmueller, Andreas; Stamm, Serge Maximilian; Sullivan, David J.; Sullivan, William G.; Suresh, Sundari; Suzuki, Brian M.; Suzuki, Yo; Swamidass, S. Joshua; Taramelli, Donatella; Tchokouaha, Lauve R. Y.; Theron, Anjo; Thomas, David; Tonissen, Kathryn F.; Townson, Simon; Tripathi, Abhai K.; Trofimov, Valentin; Udenze, Kenneth O.; Ullah, Imran; Vallieres, Cindy; Vigil, Edgar; Vinetz, Joseph M.; Phat Voong Vinh; Hoan Vu; Watanabe, Nao-aki; Weatherby, Kate; White, Pamela M.; Wilks, Andrew F.; Winzeler, Elizabeth A.; Wojcik, Edward; Wree, Melanie; Wu, Wesley; Yokoyama, Naoaki; Zollo, Paul H. A.; Abla, Nada; Blasco, Benjamin; Burrows, Jeremy; Laleu, Benoit; Leroy, Didier; Spangenberg, Thomas; Wells, Timothy; Willis, Paul A. (PLOS, 2016-07-28)
    A major cause of the paucity of new starting points for drug discovery is the lack of interaction between academia and industry. Much of the global resource in biology is present in universities, whereas the focus of ...
  • Characterization of the Ornithine Hydroxylation Step in Albachelin Biosynthesis 

    Bufkin, Kendra; Sobrado, Pablo (MDPI, 2017-10-01)
    N-Hydroxylating monooxygenases (NMOs) are involved in siderophore biosynthesis. Siderophores are high affinity iron chelators composed of catechol and hydroxamate functional groups that are synthesized and secreted ...

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