Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Aug 2, 2025
Despite therapeutic advancements, metastatic and nonmetastatic castration-resistant prostate cancer (mCRPC and nmCRPC) remain incurable due to drug resistance, partly due to Androgen receptor (AR) gene abnormalities and splice variants. An Augmented ...
Allosteric regulation in proteins is a critical aspect of cellular function, influencing various biological processes through conformational or dynamic changes induced by effector molecules. Allosteric drugs possess significant therapeutic value due ...
Protein allostery is a fundamental biological regulatory mechanism that allows communication between distant locations within a protein, modifying its function in response to signals. Experimental techniques, such as NMR spectroscopy and cryo-electro...
Motivated by recent deep mutational scanning (DMS) experiments, we have carried out a diverse set of computations to better understand the distribution and contributions of allostery hotspot residues in a transcription factor, TetR. These include ext...
Journal of chemical information and modeling
Nov 1, 2024
In the realm of biomedical research, understanding the intricate structure of proteins is crucial, as these structures determine how proteins function within our bodies and interact with potential drugs. Traditionally, methods like X-ray crystallogra...
Allosteric drugs offer a new avenue for modern drug design. However, the identification of cryptic allosteric sites presents a formidable challenge. Following the allostery nature of residue-driven conformation transition, we propose a state-of-the-a...
Current opinion in structural biology
Feb 13, 2024
Allosteric regulation is a fundamental biological mechanism that can control critical cellular processes via allosteric modulator binding to protein distal functional sites. The advantages of allosteric modulators over orthosteric ones have sparked t...
International journal of molecular sciences
Apr 24, 2023
The recent advances in artificial intelligence (AI) and machine learning have driven the design of new expert systems and automated workflows that are able to model complex chemical and biological phenomena. In recent years, machine learning approach...
Journal of chemical information and modeling
Apr 14, 2023
Allosteric modulators are important regulation elements that bind the allosteric site beyond the active site, leading to the changes in dynamic and/or thermodynamic properties of the protein. Allosteric modulators have been a considerable interest as...
Drug discovery is arguably a highly challenging and significant interdisciplinary aim. The stunning success of the artificial intelligence-powered AlphaFold, whose latest version is buttressed by an innovative machine-learning approach that integrate...
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