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Molecular docking

Discovery and Characterization of a Novel Cyclic Peptide That Effectively Inhibits Ephrin Binding to the EphA4 Receptor and Displays Anti-Angiogenesis Activity

Xiaofeng Han, Yan Xu, Yilei Yang, Jingle Xi, Wang Tian, Srinivas Duggineni, Ziwei Huang, Jing An

published 12 Nov 2013

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Ligand Pose and Orientational Sampling in Molecular Docking

Ryan G. Coleman, Michael Carchia, Teague Sterling, John J. Irwin, Brian K. Shoichet

published 01 Oct 2013

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Structural Characterization of the Binding Interactions of Various Endogenous Estrogen Metabolites with Human Estrogen Receptor α and β Subtypes: A Molecular Modeling Study

Pan Wang, Campbell McInnes, Bao Ting Zhu

published 30 Sep 2013

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In Silico and In Vivo Anti-Malarial Studies of 18β Glycyrrhetinic Acid from Glycyrrhiza glabra

Komal Kalani, Jyoti Agarwal, Sarfaraz Alam, Feroz Khan, Anirban Pal, Santosh Kumar Srivastava

published 24 Sep 2013

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Deciphering the Glycan Preference of Bacterial Lectins by Glycan Array and Molecular Docking with Validation by Microcalorimetry and Crystallography

Jeremie Topin, Julie Arnaud, Anita Sarkar, Aymeric Audfray, Emilie Gillon, Serge Perez, Helene Jamet, Annabelle Varrot, Anne Imberty, Aline Thomas

published 19 Aug 2013

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The Effect of Polyhydroxylated Alkaloids on Maltase-Glucoamylase

Qian Shang, Junfeng Xiang, Hong Zhang, Qian Li, Yalin Tang

published 13 Aug 2013

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A Comprehensive Insight into Binding of Hippuric Acid to Human Serum Albumin: A Study to Uncover Its Impaired Elimination through Hemodialysis

Nida Zaidi, Mohammad Rehan Ajmal, Gulam Rabbani, Ejaz Ahmad, Rizwan Hasan Khan

published 09 Aug 2013

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Optimization of Substituted 6-Salicyl-4-Anilinoquinazoline Derivatives as Dual EGFR/HER2 Tyrosine Kinase Inhibitors

Dong-Dong Li, Ya-Juan Qin, Jian Sun, Jing-Ran Li, Fei Fang, Qian-Ru Du, Yong Qian, Hai-Bin Gong, Hai-Liang Zhu

published 01 Aug 2013

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Synthesis, Structure and Antibacterial Activity of Potent DNA Gyrase Inhibitors: N′-Benzoyl-3-(4-Bromophenyl)-1H-Pyrazole-5-Carbohydrazide Derivatives

Juan Sun, Peng-Cheng Lv, Yong Yin, Rong-Ju Yuan, Jian Ma, Hai-Liang Zhu

published 29 Jul 2013

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Anti-Aggregating Effect of the Naturally Occurring Dipeptide Carnosine on Aβ1-42 Fibril Formation

Alessandra Aloisi, Amilcare Barca, Alessandro Romano, Sara Guerrieri, Carlo Storelli, Rosaria Rinaldi, Tiziano Verri

published 03 Jul 2013

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Epitope Mapping of M36, a Human Antibody Domain with Potent and Broad HIV-1 Inhibitory Activity

Chao Wan, Jianping Sun, Weizao Chen, Xiaohui Yuan, Huihui Chong, Ponraj Prabakaran, Dimiter S. Dimitrov, Yuxian He

published 11 Jun 2013

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Targeting Poly (ADP-Ribose) Polymerase Partially Contributes to Bufalin-Induced Cell Death in Multiple Myeloma Cells

He Huang, Yang Cao, Wei Wei, Wei Liu, Shao-Yong Lu, Yu-Bao Chen, Yan Wang, Hua Yan, Ying-Li Wu

published 07 Jun 2013

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Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

Alessandro Marchiori, Luciana Capece, Alejandro Giorgetti, Paolo Gasparini, Maik Behrens, Paolo Carloni, Wolfgang Meyerhof

published 31 May 2013

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