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Molecular docking

Modeling-Enabled Characterization of Novel NLRX1 Ligands

Pinyi Lu, Raquel Hontecillas, Vida Abedi, Shiv Kale, Andrew Leber, Chase Heltzel, Mark Langowski, Victoria Godfrey, Casandra Philipson, Nuria Tubau-Juni, Adria Carbo, Stephen Girardin, Aykut Uren, Josep Bassaganya-Riera

published 29 Dec 2015

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The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

Stephanie Federico, Sara Redenti, Mattia Sturlese, Antonella Ciancetta, Sonja Kachler, Karl-Norbert Klotz, Barbara Cacciari, Stefano Moro, Giampiero Spalluto

published 01 Dec 2015

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Identification of a Novel Di-D-Fructofuranose 1,2’:2,3’ Dianhydride (DFA III) Hydrolysis Enzyme from Arthrobacter aurescens SK8.001

Shuhuai Yu, Xiao Wang, Tao Zhang, Timo Stressler, Lutz Fischer, Bo Jiang, Wanmeng Mu

published 10 Nov 2015

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Synthesis and Evaluation of Novel Triterpene Analogues of Ursolic Acid as Potential Antidiabetic Agent

Panpan Wu, Jie Zheng, Tianming Huang, Dianmeng Li, Qingqing Hu, Anming Cheng, Zhengyun Jiang, Luoying Jiao, Suqing Zhao, Kun Zhang

published 25 Sep 2015

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Androgen and Progesterone Receptors Are Targets for Bisphenol A (BPA), 4-Methyl-2,4-bis-(P-Hydroxyphenyl)Pent-1-Ene—A Potent Metabolite of BPA, and 4-Tert-Octylphenol: A Computational Insight

Mohd Rehan, Ejaz Ahmad, Ishfaq A. Sheikh, Adel M. Abuzenadah, Ghazi A. Damanhouri, Osama S. Bajouh, Samera F. AlBasri, Mansour M. Assiri, Mohd A. Beg

published 17 Sep 2015

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Unraveling Comparative Anti-Amyloidogenic Behavior of Pyrazinamide and D-Cycloserine: A Mechanistic Biophysical Insight

Sumit Kumar Chaturvedi, Nida Zaidi, Parvez Alam, Javed Masood Khan, Atiyatul Qadeer, Ibrar Ahmad Siddique, Shamoon Asmat, Yusra Zaidi, Rizwan Hasan Khan

published 27 Aug 2015

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A One Pot Synthesis of Novel Bioactive Tri-Substitute-Condensed-Imidazopyridines that Targets Snake Venom Phospholipase A₂

Nirvanappa C. Anilkumar, Mahalingam S. Sundaram, Chakrabhavi Dhananjaya Mohan, Shobith Rangappa, Krishna C. Bulusu, Julian E. Fuchs, Kesturu S. Girish, Andreas Bender, Basappa, Kanchugarakoppal S. Rangappa

published 21 Jul 2015

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In silico Analysis and Experimental Validation of Lignan Extracts from Kadsura longipedunculata for Potential 5-HT1AR Agonists

Yaxin Zheng, Jiming Wu, Xuesong Feng, Ying Jia, Jian Huang, Zhihui Hao, Songyan Zhao, Jinhui Wang

published 15 Jun 2015

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Interaction between the Natural Components in Danhong Injection (DHI) with Serum Albumin (SA) and the Influence of the Coexisting Multi-Components on the SaB-BSA Binding System: Fluorescence and Molecular Docking Studies

Jia Hao, Yingyue Zhang, Xingrui Wang, Huo Yan, Erwei Liu, Xiumei Gao

published 02 Jun 2015

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Molecular Structure-Affinity Relationship of Bufadienolides and Human Serum Albumin In Vitro and Molecular Docking Analysis

Jing Zhou, Guodi Lu, Honglan Wang, Junfeng Zhang, Jinao Duan, Hongyue Ma, Qinan Wu

published 06 May 2015

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Positively-Charged Semi-Tunnel Is a Structural and Surface Characteristic of Polyphosphate-Binding Proteins: An In-Silico Study

Zheng Zachory Wei, Greg Vatcher, Alvin Hok Yan Tin, Jun Lin Teng, Juan Wang, Qing Hua Cui, Jian Guo Chen, Albert Cheung Hoi Yu

published 16 Apr 2015

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Activity Prediction and Molecular Mechanism of Bovine Blood Derived Angiotensin I-Converting Enzyme Inhibitory Peptides

Ting Zhang, Shaoping Nie, Boqun Liu, Yiding Yu, Yan Zhang, Jingbo Liu

published 13 Mar 2015

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Plasmodium falciparum Aminopeptidases, M1, M17 and M18" class="list-title">Screening the Medicines for Malaria Venture "Malaria Box" against the Plasmodium falciparum Aminopeptidases, M1, M17 and M18

Alessandro Paiardini, Rebecca S. Bamert, Komagal Kannan-Sivaraman, Nyssa Drinkwater, Shailesh N. Mistry, Peter J. Scammells, Sheena McGowan

published 20 Feb 2015

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