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Molecular docking

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

Yu-Nong Pang, Yin-Wen Liang, [ ... ], Li-Jun Du

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

Komal Kalani, Vikas Kushwaha, [ ... ], Santosh Kumar Srivastava

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

Kumaraswamy Naidu Chitrala, Suneetha Yeguvapalli

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

Mohd Rehan, Mohd A. Beg, [ ... ], Galila F. Zaher

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, [ ... ], Xiaojun Yao

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, [ ... ], Balu A. Chopade

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

Montiago X. LaBute, Xiaohua Zhang, [ ... ], Felice C. Lightstone

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

Melissa Birol, Radoslav Ivanov Enchev, [ ... ], Aude Echalier

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

Corrado Lodovico Galli, Cristina Sensi, [ ... ], Ivano Eberini

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

Mohammad Jakir Hosen, Abdullah Zubaer, [ ... ], Olivier M. Vanakker

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

Sugunadevi Sakkiah, Silvia Senese, [ ... ], Jorge Z. Torres

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

Modification, Biological Evaluation and 3D QSAR Studies of Novel 2-(1,3-Diaryl- 4,5-Dihydro-1H-Pyrazol-5-yl)Phenol Derivatives as Inhibitors of B-Raf Kinase

Yu-Shun Yang, Fei Zhang, [ ... ], Hai-Liang Zhu

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