Publications from the Department of Medicinal Chemistry, Virginia Commonwealth University.

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Submissions from 2016

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Allosteric Inhibition of Factor XIIIa. Non-Saccharide Glycosaminoglycan Mimetics, but Not Glycosaminoglycans, Exhibit Promising Inhibition Profile, Rami A. Al-Horani, Rajesh Karuturi, Michael Lee, Daniel K. Afosa, and Umesh R. Desai

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Metabolism and Metabolic Inhibition of Xanthotoxol in Human Liver Microsomes, Zhongnv Ma, Xianbao Shi, Gang Zhang, Feng Guo, Lina Shan, and Jiqun Cai

Submissions from 2015

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Plasmin Regulation through Allosteric, Sulfated, Small Molecules, Rami A. Al-Horani, Rajesh Karuturi, Domonique T. White, and Umesh R. Desai

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Structural Studies of AAV2 Rep68 Reveal a Partially Structured Linker and Compact Domain Conformation, Faik N. Musayev, Francisco Zarate-Perez, Martino Bardelli, Clayton Bishop, Emil F. Saniev, R. Michael Linden, Els Henckaerts, and Carlos R. Escalante

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A Simple Method for Discovering Druggable, Specific Glycosaminoglycan-Protein Systems. Elucidation of Key Principles from Heparin/Heparan Sulfate-Binding Proteins, Aurijit Sarkar and Umesh R. Desai

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6-Hydroxyflavone and Derivatives Exhibit Potent Anti-Inflammatory Activity among Mono-, Di- and Polyhydroxylated Flavones in Kidney Mesangial Cells, Xing Wang, Zhiwei Wang, Preetpal Singh Sidhu, Umesh R. Desai, and Qibing Zhou

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Anticancer activity of a thymidine quinoxaline conjugate is modulated by cytosolic thymidine pathways, Qiong Wei, Haijuan Liu, Honghao Zhou, Dejun Zhang, Zhiwei Zhang, and Qibing Zhou

Submissions from 2014

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Intuitive, But Not Simple: Including Explicit Water Molecules in Protein-Protein Docking Simulations Improves Model Quality, Hardik I. Parikh and Glen E. Kellogg

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Crystal Structures of Influenza A Virus Matrix Protein M1: Variations on a Theme, Martin K. Safo, Faik N. Musayev, Philip D. Mosier, Qibing Zhou, Hang Xie, and Umesh R. Desai

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Toward a robust computational screening strategy for identifying glycosaminoglycan sequences that display high specificity for target proteins, Nehru Viji Sankaranarayanan and Umesh R. Desai

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Comparison of the Inhibitory Potential of Bavachalcone and Corylin against UDP-Glucuronosyltransferases, Lina Shan, Shuman Yang, Gang Zhang, Dun Zhou, Zhenyu Qiu, Lei Tian, Hongxia Yuan, Yujun Feng, and Xianbao Shi

Submissions from 2013

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Biological Characterization of 3-(2-amino-ethyl)-5-[3-(4-butoxyl-phenyl)-propylidene]-thiazolidine-2,4-dione (K145) as a Selective Sphingosine Kinase-2 Inhibitor and Anticancer Agent, Kai Liu, Tai L. Guo, Nitai C. Hait, Jeremy Allegood, Hardik I. Parikh, Wenfang Xu, Glen E. Kellogg, Steven Grant, Sarah Spiegel, and Shijun Zhang

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Cyanine 5.5 Conjugated Nanobubbles as a Tumor Selective Contrast Agent for Dual Ultrasound-Fluorescence Imaging in a Mouse Model, Liyi Mai, Anna Yao, Jing Li, Qiong Wei, Ming Yuchi, Xiaoling He, Mingyue Ding, and Qibing Zhou

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Isozyme-Specific Ligands for O-acetylserine sulfhydrylase, a Novel Antibiotic Target, Francesca Spyrakis, Ratna Singh, Pietro Cozzini, Enea Salsi, Paolo Felici, Samanta Raboni, Paolo Benedetti, Gabriele Cruciani, Glen E. Kellogg, Paul F. Cook, and Andrea Mozzarelli

Submissions from 2012

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A GGA plus U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin, Justin Elenewski and John C. Hackett

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Crystal Structures of Human Pyridoxal Kinase in Complex with the Neurotoxins, Ginkgotoxin and Theophylline: Insights into Pyridoxal Kinase Inhibition, Amit Gandhi, Jigar V. Desai, Mohini S. Ghatge, Martino L. di Salvo, Stefano Di Biase, Richmond Danso-Danquah, Faik N. Musayev, Roberto Contestabile, Verne Schirch, and Martin A. Safo

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Pyridoxal 5′-Phosphate Is a Slow Tight Binding Inhibitor of E. coli Pyridoxal Kinase, Mohini S. Ghatge, Roberto Contestabile, Martino L. di Salvo, Jigar V. Desai, Amit Gandhi, Christina M. Camara, Rita Florio, Isabel N. Gonzalez, Alessia Parroni, Verne Schirch, and Martin A. Safo

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On the Specificity of Heparin/Heparan Sulfate Binding to Proteins. Anion-Binding Sites on Antithrombin and Thrombin Are Fundamentally Different, Philip D. Mosier, Chandravel Krishnasamy, Glen E. Kellogg, and Umesh R. Desai

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Design, Synthesis, and In Vitro and In Vivo Biological Studies of a 3′-Deoxythymidine Conjugate that Potentially Kills Cancer Cells Selectively, Qiong Wei, Dejun Zhang, Anna Yao, Liyi Mai, Zhiwei Zhang, and Qibing Zhou

Submissions from 2011

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Bound Water at Protein-Protein Interfaces: Partners, Roles and Hydrophobic Bubbles as a Conserved Motif, Mostafa H. Ahmed, Francesca Spyrakis, Pietro Cozzini, Parijat K. Tripathi, Andrea Mozzarelli, J. Neel Scarsdale, Martin A. Safo, and Glen E. Kellogg

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Enriching for correct prediction of biological processes using a combination of diverse classifiers, Daijin Ko and Brad Windle

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Applying an Empirical Hydropathic Forcefield in Refinement May Improve Low-Resolution Protein X-Ray Crystal Structures, Vishal N. Koparde, J. Neel Scarsdale, and Glen E. Kellogg

Submissions from 2008

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Sequence and structural evolution of the KsgA/Dim1 methyltransferase family, Heather Colleen O'Farrell, Zhili Xu, Gloria M. Culver, and Jason P. Rife

Submissions from 2007

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Energetics of the protein-DNA-water interaction, Francesca Spyrakis, Pietro Cozzini, Chiara Bertoli, Anna Marabotti, Glen E. Kellogg, and Andrea Mozzarelli