Results 11 to 20 of about 137,279 (309)

Reversing allosteric communication: From detecting allosteric sites to inducing and tuning targeted allosteric response

PLOS Computational Biology, 2018
The omnipresence of allosteric regulation together with the fundamental role of structural dynamics in this phenomenon have initiated a great interest to the detection of regulatory exosites and design of corresponding effectors.
Enrico Guarnera, Wei-Ven Tee (5410859), Enrico Guarnera (2256904), Wei-Ven Tee, Igor N. Berezovsky (193014), Igor N Berezovsky, Igor N. Berezovsky   +6 more
core   +5 more sources

Profiling Allosteric Modulators of CB1R with an Allosteric Fluoroprobe

Angewandte Chemie
Allosteric modulation of cannabinoid receptor type 1 (CB1R) offers a promising alternative to conventional therapeutic approaches using orthosteric ligands (OLs).
Carreira, E., Borrega-Roman, Leire, Perera, T., Ligresti, Alessia, Ganzoni, Rudolf Liun Zaccaria, Ligresti, A., Rufer, A., Veprintsev, Dmitry B., Grether, Uwe, Rufer, Arne C., Borrega-Roman, L., Guba, Wolfgang, Veprintsev, D., Vitale, Rosa Maria, Kosar, M., Ganzoni, R., Guba, W., Sykes, D., Grether, U., Perera, Themiya, Vitale, R., Sykes, David A., Carreira, Erick Moran, Sarott, R., Kosar, Miroslav, Sarott, Roman Clà   +25 more
core   +6 more sources

Allosterism in the PDZ Family [PDF]

International Journal of Molecular Sciences, 2022
Dynamic allosterism allows the propagation of signal throughout a protein. The PDZ (PSD-95/Dlg1/ZO-1) family has been named as a classic example of dynamic allostery in small modular domains. While the PDZ family consists of more than 200 domains, previous efforts have primarily focused on a few well-studied PDZ domains, including PTP-BL PDZ2, PSD-95 ...
Stevens, Amy O., He, Yi
openaire   +2 more sources

Understanding the Allosteric Modulation of PTH1R by a Negative Allosteric Modulator

Cells, 2022
The parathyroid hormone type 1 receptor (PTH1R) acts as a canonical class B G protein-coupled receptor, regulating crucial functions including calcium homeostasis and bone formation. The identification and development of PTH1R non-peptide allosteric modulators have obtained widespread attention.
Mengrong Li, Yiqiong Bao, Ran Xu, Miaomiao Li, Lili Xi, Jingjing Guo   +5 more
openaire   +3 more sources

Enhancement of Inhibitory Activity by Combining Allosteric Inhibitors Putatively Binding to Different Allosteric Sites on Cathepsin K

Molecules, 2023
Background: Cathepsin K, which is involved in bone resorption, is a good target for treating osteoporosis, but no clinically approved medicine has been developed.
Shun Sato, Kana Yamamoto, Moeno Ito, Katsutoshi Nishino, Takanao Otsuka, Kazuhiro Irie, Masaya Nagao   +6 more
doaj   +1 more source

Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation

Metabolites, 2023
Schistosomiasis is a neglected tropical disease with a significant socioeconomic impact. It is caused by several species of blood trematodes from the genus Schistosoma, with S. mansoni being the most prevalent.
Abdulrahim A. Alzain, Rua M. Mukhtar, Nihal Abdelmoniem, Fatima A. Elbadwi, Amira Hussien, Elrashied A. E. Garelnabi, Wadah Osman, Asmaa E. Sherif, Amgad I. M. Khedr, Kholoud F. Ghazawi, Waad A. Samman, Sabrin R. M. Ibrahim, Gamal A. Mohamed, Ahmed Ashour   +13 more
doaj   +1 more source

Exploring the Allosteric Mechanism of Src Homology-2 Domain-Containing Protein Tyrosine Phosphatase 2 (SHP2) by Molecular Dynamics Simulations

Frontiers in Chemistry, 2020
The Src homology-2 (SH2) domain-containing protein tyrosine phosphatase 2 (SHP2, encoded by PTPN11) is a critical allosteric phosphatase for many signaling pathways.
Quan Wang, Wen-Cheng Zhao, Xue-Qi Fu, Qing-Chuan Zheng   +3 more
doaj   +1 more source

Antibodies targeting enzyme inhibition as potential tools for research and drug development

Biomolecular Concepts, 2021
Antibodies have transformed biomedical research and are now being used for different experimental applications. Generally, the interaction of enzymes with their specific antibodies can lead to a reduction in their enzymatic activity.
Pérez de la Lastra José Manuel, Baca-González Victoria, González-Acosta Sergio, Asensio-Calavia Patricia, Otazo-Pérez Andrea, Morales-delaNuez Antonio   +5 more
doaj   +1 more source

Multiple Disulfide-Bonded States of Native Proteins: Estimate of Number Using Probabilities of Disulfide Bond Formation

Molecules, 2020
The polypeptide backbone of proteins is held together by two main types of covalent bonds: the peptide bonds that link the amino acid residues and the disulfide bonds that link pairs of cysteine amino acids. Disulfide bonds form as a protein folds in the
Philip J. Hogg
doaj   +1 more source

Exploring the Distinct Binding and Activation Mechanisms for Different CagA Oncoproteins and SHP2 by Molecular Dynamics Simulations

Molecules, 2021
CagA is a major virulence factor of Helicobacter pylori. H. pylori CagA is geographically subclassified into East Asian CagA and Western CagA, which are characterized by the presence of a EPIYA-D or EPIYA-C segment.
Quan Wang, Wen-Cheng Zhao, Xue-Qi Fu, Qing-Chuan Zheng   +3 more
doaj   +1 more source