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Molecular docking

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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Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines

Montiago X. LaBute, Xiaohua Zhang, Jason Lenderman, Brian J. Bennion, Sergio E. Wong, Felice C. Lightstone

published 05 Sep 2014

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Structural and Biochemical Characterization of the Cop9 Signalosome CSN5/CSN6 Heterodimer

Melissa Birol, Radoslav Ivanov Enchev, André Padilla, Florian Stengel, Ruedi Aebersold, Stéphane Betzi, Yinshan Yang, François Hoh, Matthias Peter, Christian Dumas, Aude Echalier

published 21 Aug 2014

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A Computational Approach to Evaluate the Androgenic Affinity of Iprodione, Procymidone, Vinclozolin and Their Metabolites

Corrado Lodovico Galli, Cristina Sensi, Amos Fumagalli, Chiara Parravicini, Marina Marinovich, Ivano Eberini

published 11 Aug 2014

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Molecular Docking Simulations Provide Insights in the Substrate Binding Sites and Possible Substrates of the ABCC6 Transporter

Mohammad Jakir Hosen, Abdullah Zubaer, Simrika Thapa, Bijendra Khadka, Anne De Paepe, Olivier M. Vanakker

published 25 Jul 2014

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Dynamic and Multi-Pharmacophore Modeling for Designing Polo-Box Domain Inhibitors

Sugunadevi Sakkiah, Silvia Senese, Qianfan Yang, Keun Woo Lee, Jorge Z. Torres

published 18 Jul 2014

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Biochemical Characterization of Quinolinic Acid Phosphoribosyltransferase from Mycobacterium tuberculosis H37Rv and Inhibition of Its Activity by Pyrazinamide

Hyun Kim, Keigo Shibayama, Emiko Rimbara, Shigetarou Mori

published 20 Jun 2014

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