Results 31 to 40 of about 551,409 (217)

Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches

Chinese Medicine, 2021
Background The traditional Chinese medicine Huangqi decoction (HQD) consists of Radix Astragali and Radix Glycyrrhizae in a ratio of 6: 1, which has been used for the treatment of liver fibrosis.
Biting Wang, Zengrui Wu, Weihua Li, Guixia Liu, Yun Tang   +4 more
doaj   +1 more source

Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M^pro

Pharmaceuticals, 2022
In the latest few decades, molecular docking has imposed itself as one of the most used approaches for computational drug discovery. Several docking benchmarks have been published, comparing the performance of different algorithms in respect to a ...
Davide Bassani, Matteo Pavan, Giovanni Bolcato, Mattia Sturlese, Stefano Moro   +4 more
doaj   +1 more source

Mending a broken heart: current strategies and limitations of cell-based therapy

Stem Cell Research & Therapy, 2020
The versatility of pluripotent stem cells, attributable to their unlimited self-renewal capacity and plasticity, has sparked a considerable interest for potential application in regenerative medicine. Over the past decade, the concept of replenishing the
Lee Chuen Liew, Beatrice Xuan Ho, Boon-Seng Soh   +2 more
doaj   +1 more source

Nutritional Systems Biology Modeling: From Molecular Mechanisms to Physiology [PDF]

, 2009
The use of computational modeling and simulation has increased in many biological fields, but despite their potential these techniques are only marginally applied in nutritional sciences.
Ommen, Ben van, De Roos Baukje, Ommen, Ben van,, van Ommen Ben, van Ommen, Ben, Graaf, A.A. de, Martin Adiels, Adiels, Martin,, Rullmann, Johan A.C., Roos, Baukje de, Kevin D. Hall, de Graaf Albert A., Freidig, Andreas P.,, Hall, Kevin D.,, Neema Jamshidi, Andreas P. Freidig, Adiels, M., Hall, Kevin D, Hall Kevin D., Baukje De Roos, Johan A C Rullmann, Rullmann, J.A.C., Ben van Ommen, Graaf, Albert A. de, Rullmann Johan A.C., Freidig, Andreas P, Andreas P Freidig, Jamshidi Neema, Jamsheedi, Neema, Heinemann, M., Heinemann Matthias, Roos, B. de, Johan A.C. Rullmann, Adiels Martin, De Roos, Baukje, Ommen, B. van, Albert A de Graaf, Jamshidi, Neema,, de Graaf, Albert A, Adiels, Martin, Hall, K.D., Freidig, Andreas P., Heinemann, Matthias,, Hall, Kevin D., Roos, Baukje de,, Rullmann, Johan A C, Heinemann, Matthias; id_orcid, Albert A. de Graaf, Freidig Andreas P., Rullmann, Johan AC, Graaf, Albert A. de,, Freidig, A.P., Heinemann, Matthias, Matthias Heinemann, Rullmann, Johan A.C.,, Jamshidi, Neema, Jamshidi, N., Kevin D Hall   +57 more
core   +1 more source

Sodium or Not Sodium: Should Its Presence Affect the Accuracy of Pose Prediction in Docking GPCR Antagonists?

Pharmaceuticals, 2022
The function of the allosteric sodium ion in stabilizing the inactive form of GPCRs has been extensively described in the past decades. Its presence has been reported to be essential for the binding of antagonist molecules in the orthosteric site of ...
Davide Bassani, Matteo Pavan, Mattia Sturlese, Stefano Moro   +3 more
doaj   +1 more source

Quaternions in molecular modeling [PDF]

Journal of Molecular Graphics and Modelling, 2007
Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on orientational data, in the random sampling of rotations, and in establishing grids in orientation space.
openaire   +3 more sources

Molecular modeling study on the disassembly of dendrimers designed as potential antichagasic and antileishmanial prodrugs

, 2011
A molecular modeling study was carried out to investigate the most likely enzymatic disassembly mechanism of dendrimers that were designed as potential antichagasic and antileishmanial prodrugs.
Jeanine Giarolla, Daniela G. Rando, Rando, Daniela G. [UNIFESP], Elizabeth I. Ferreira, Márcio H. Zaim, Giarolla, Jeanine, Ferreira, Elizabeth I., Kerly F. M. Pasqualoto, Pasqualoto, Kerly F. M., Zaim, Marcio H.   +9 more
core   +1 more source

Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites

Nature Communications
The intricate hydrogen-bonded network of water gives rise to various structures with anomalous properties at different thermodynamic conditions. Nanoconfinement can further modify the water structure and properties, and induce specific water motifs ...
Aran Lamaire, Jelle Wieme, Sander Vandenhaute, Ruben Goeminne, Sven M. J. Rogge, Veronique Van Speybroeck   +5 more
doaj   +1 more source

Studies of H4R antagonists using 3D-QSAR, molecular docking and molecular dynamics

, 2011
Three-dimensional quantitative structure-activity relationship studies were performed on a series of 88 histamine receptor 4 (H4R) antagonists in an attempt to elucidate the 3D structural features required for activity.
Shu-Wei Zhang, Ling Yang, Liu, Jing, Jing Liu, Hui-Xiao Zhang, Li, Yan, Zhang, Hui-Xiao, Zhang, Shu-Wei, Yang, Ling, Yan Li   +9 more
core   +1 more source

In vitro and in vivo stability of a highly efficient long-acting cocaine hydrolase

Scientific Reports
It is recognized as a promising therapeutic strategy for cocaine use disorder to develop an efficient enzyme which can rapidly convert cocaine to physiologically inactive metabolites.
Linyue Shang, Huimei Wei, Jing Deng, Madeline J. Stewart, Johnathan E. LeSaint, Annet Kyomuhangi, Shawn Park, Elise C. Maul, Chang-Guo Zhan, Fang Zheng   +9 more
doaj   +1 more source