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Molecular docking

Pharmacophore Modeling and Virtual Screening for the Discovery of New type 4 cAMP Phosphodiesterase (PDE4) Inhibitors

Miaomiao Niu, Fenggong Dong, Shi Tang, Guissi Fida, Jingyi Qin, Jiadan Qiu, Kangbo Liu, Weidong Gao, Yueqing Gu

published 10 Dec 2013

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Molecular Mechanism of Inhibition of the Mitochondrial Carnitine/Acylcarnitine Transporter by Omeprazole Revealed by Proteoliposome Assay, Mutagenesis and Bioinformatics

Annamaria Tonazzi, Ivano Eberini, Cesare Indiveri

published 09 Dec 2013

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DB-02, a C-6-Cyclohexylmethyl Substituted Pyrimidinone HIV-1 Reverse Transcriptase Inhibitor with Nanomolar Activity, Displays an Improved Sensitivity against K103N or Y181C Than S-DABOs

Xing-Jie Zhang, Li-He Lu, Rui-Rui Wang, Yue-Ping Wang, Rong-Hua Luo, Christopher Cong Lai, Liu-Meng Yang, Yan-Ping He, Yong-Tang Zheng

published 25 Nov 2013

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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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