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Molecular docking

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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Insight into the Effect of Inhibitor Resistant S130G Mutant on Physico-Chemical Properties of SHV Type Beta-Lactamase: A Molecular Dynamics Study

Mohd Hassan Baig, D. Raja Sudhakar, Ponnusamy Kalaiarasan, Naidu Subbarao, Gulshan Wadhawa, Mohtashim Lohani, M Kalim A Khan, Asad U. Khan

published 05 Dec 2014

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Transportation of Berberine into HepG2, HeLa and SY5Y Cells: A Correlation to Its Anti-Cancer Effect

Yu-Nong Pang, Yin-Wen Liang, Tian-Shi Feng, Shuang Zhao, Hao Wu, Yu-Shuang Chai, Fan Lei, Yi Ding, Dong-Ming Xing, Li-Jun Du

published 17 Nov 2014

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In Vitro, In Silico and In Vivo Studies of Ursolic Acid as an Anti-Filarial Agent

Komal Kalani, Vikas Kushwaha, Pooja Sharma, Richa Verma, Mukesh Srivastava, Feroz Khan, P. K. Murthy, Santosh Kumar Srivastava

published 06 Nov 2014

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Computational Prediction and Analysis of Breast Cancer Targets for 6-Methyl-1, 3, 8-Trichlorodibenzofuran

Kumaraswamy Naidu Chitrala, Suneetha Yeguvapalli

published 03 Nov 2014

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Computational Insights into the Inhibitory Mechanism of Human AKT1 by an Orally Active Inhibitor, MK-2206

Mohd Rehan, Mohd A. Beg, Shadma Parveen, Ghazi A. Damanhouri, Galila F. Zaher

published 17 Oct 2014

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Search for β₂ Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations

Qifeng Bai, Yonghua Shao, Dabo Pan, Yang Zhang, Huanxiang Liu, Xiaojun Yao

published 17 Sep 2014

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Diosgenin from Dioscorea bulbifera: Novel Hit for Treatment of Type II Diabetes Mellitus with Inhibitory Activity against α-Amylase and α-Glucosidase

Sougata Ghosh, Piyush More, Abhishek Derle, Ajay B. Patil, Pramod Markad, Adersh Asok, Navanath Kumbhar, Mahemud L. Shaikh, Boppana Ramanamurthy, Vaishali S. Shinde, Dilip D. Dhavale, Balu A. Chopade

published 12 Sep 2014

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