Search Results - "Kontoyianni, Maria"

Docking and Virtual Screening in Drug Discovery by Kontoyianni, Maria

“…Stages in a typical drug discovery organization include target selection, hit identification, lead optimization, preclinical and clinical studies. Hit…”
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G Protein Coupled Receptors And Structure-Based Advances by Kontoyianni, Maria

“…G protein coupled receptors (GPCRs) are membrane proteins coupled with G proteins through which they transmit signals to the cytoplasm. Approximately 30% of…”
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Equilibrium landscape of ingress/egress channels and gating residues of the Cytochrome P450 3A4 by Ackad, Edward Michael, Biggers, Laurence, Meister, Mary, Kontoyianni, Maria

“…The Cytochrome P450 (CYP) enzymes metabolize a variety of drugs, which may potentially lead to toxicity or reduced efficacy when drugs are co-administered…”
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Decoding Protein-protein Interactions: An Overview by Slater, Olivia, Miller, Bethany, Kontoyianni, Maria

“…Drug discovery has focused on the paradigm "one drug, one target" for a long time. However, small molecules can act at multiple macromolecular targets, which…”
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A computational study of somatostatin subtype-4 receptor agonist binding by Slater, Olivia, Kontoyianni, Maria

“…The somatostatin subtype-4 receptor (sst 4 ) is highly expressed in neocortical and hippocampal areas, which are affected by amyloid beta accumulation. Sst 4…”
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Evaluation of Docking Performance:  Comparative Data on Docking Algorithms by Kontoyianni, Maria, McClellan, Laura M, Sokol, Glenn S

“…Docking molecules into their respective 3D macromolecular targets is a widely used method for lead optimization. However, the best known docking algorithms…”
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RSK1 vs. RSK2 Inhibitory Activity of the Marine β-Carboline Alkaloid Manzamine A: A Biochemical, Cervical Cancer Protein Expression, and Computational Study by Mayer, Alejandro M S, Hall, Mary L, Lach, Joseph, Clifford, Jonathan, Chandrasena, Kevin, Canton, Caitlin, Kontoyianni, Maria, Choo, Yeun-Mun, Karan, Dev, Hamann, Mark T

“…Manzamines are complex polycyclic marine-derived β-carboline alkaloids with reported anticancer, immunostimulatory, anti-inflammatory, antibacterial,…”
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Theoretical and practical considerations in virtual screening: a beaten field? by Kontoyianni, Maria, Madhav, Prakash, Suchanek, Eric, Seibel, William

“…In this review, several aspects of virtual screening are presented. Although, docking and scoring have been the most widely employed techniques, ligand-based…”
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Library size in virtual screening: is it truly a number's game? by Kontoyianni, Maria

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The compromise of virtual screening and its impact on drug discovery by Slater, Olivia, Kontoyianni, Maria

“…: Docking and structure-based virtual screening (VS) have been standard approaches in structure-based design for over two decades. However, our understanding…”
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Elucidating Substrate Promiscuity in the Human Cytochrome 3A4 by Hayes, Christina, Ansbro, Daniel, Kontoyianni, Maria

“…The human cytochrome P450 enzymes (CYPs) are heme-protein monooxygenases, which catalyze oxidative reactions of a broad spectrum of substrates. Consequently,…”
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Active Site of Bee Venom Phospholipase A2:  The Role of Histidine-34, Aspartate-64 and Tyrosine-87 by Annand, Robert R, Kontoyianni, Maria, Penzotti, Julie E, Dudler, Thomas, Lybrand, Terry P, Gelb, Michael H

“…In bee venom phospholipase A2, histidine-34 probably functions as a Brønsted base to deprotonate the attacking water. Aspartate-64 and tyrosine-87 form a…”
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Discovery of a 3,4,5-trisubstituted-1,2,4-triazole agonist with high affinity and selectivity at the somatostatin subtype-4 (sst 4 ) receptor by Daryaei, Iman, Sandoval, Karin, Witt, Ken, Kontoyianni, Maria, Michael Crider, A

“…A series of compounds containing a 1,2,4-triazole moiety were synthesized, targeting the somatostatin receptor subtype-4 (sst ). Compounds were developed in…”
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Preferential Binding of the Marine β‐carboline Manzamine A to the NTDK Domain of RSK1 by Mayer, Alejandro, Hall, Mary, Lach, Joseph, Clifford, Jonathan, Chandrasena, Kevin, Canton, Caitlin, Kontoyianni, Maria

“…Abstract only We reported that manzamine A (MZA) inhibited LPS‐treated rat microglia TXB 2 (IC 50 <0.016 µM) and O 2 ‐ (IC 50 =0.1 µM) generation (BMC…”
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Discovery of a 3,4,5-trisubstituted-1,2,4-triazole agonist with high affinity and selectivity at the somatostatin subtype-4 (sst4) receptorElectronic supplementary information (ESI) available. See DOI: 10.1039/c8md00388b by Daryaei, Iman, Sandoval, Karin, Witt, Ken, Kontoyianni, Maria, Michael Crider, A

“…A series of compounds containing a 1,2,4-triazole moiety were synthesized, targeting the somatostatin receptor subtype-4 (sst 4 ). Compounds were developed in…”
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Discovery of a 3,4,5-trisubstituted-1,2,4-triazole agonist with high affinity and selectivity at the somatostatin subtype-4 (sst4) receptor† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8md00388b by Daryaei, Iman, Sandoval, Karin, Witt, Ken, Kontoyianni, Maria, Michael Crider, A.

“…A 1,2,4-triazole has been discovered with high affinity and selectivity at the somatostatin sub-type 4 (sst 4 ) receptor. A series of compounds containing a…”
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Development of a Simple and Effective Lipid‑A Antagonist Based on Computational Prediction by Slater, Olivia, Dhami, Kapur B., Shrestha, Ganesh, Kontoyianni, Maria, Nichols, Michael R., Demchenko, Alexei V.

“…Sepsis is a serious medical condition characterized by bacterial infection and a subsequent massive systemic inflammatory response. In an effort to identify…”
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Functional Prediction of Binding Pockets by Kontoyianni, Maria, Rosnick, Christopher B

“…Putative function for targets with no known ligands has typically been determined from liganded homologous proteins using sequence and structure comparisons…”
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Synthesis and structure-activity relationships of 3,4,5-trisubstituted-1,2,4-triazoles: high affinity and selective somatostatin receptor-4 agonists for Alzheimer's disease treatment by Neumann, William L, Sandoval, Karin E, Mobayen, Shirin, Minaeian, Mahsa, Kukielski, Stephen G, Srabony, Khush N, Frare, Rafael, Slater, Olivia, Farr, Susan A, Niehoff, Michael L, Hospital, Audrey, Kontoyianni, Maria, Crider, A. Michael, Witt, Ken A

“…Somatostatin receptor-4 (SST 4 ) is highly expressed in brain regions affiliated with learning and memory. SST 4 agonist treatment may act to mitigate…”
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Identification of key residues involved in the activation and signaling properties of dopamine D3 receptor by Kota, Kokila, Kuzhikandathil, Eldo V., Afrasiabi, Milad, Lacy, Brett, Kontoyianni, Maria, Crider, A. Michael, Song, Daniel

“…The dopamine D3 receptor exhibits agonist-dependent tolerance and slow response termination (SRT) signaling properties that distinguish it from the…”
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