Probing the interaction of the diarylquinoline TMC207 with its target mycobacterial ATP synthase. [PDF]
PLoS ONE, 2011 Infections with Mycobacterium tuberculosis are substantially increasing on a worldwide scale and new antibiotics are urgently needed to combat concomitantly emerging drug-resistant mycobacterial strains.
Anna C Haagsma +6 more
doaj +1 more source
Evaluation of Phage Display Discovered Peptides as Ligands for Prostate-Specific Membrane Antigen (PSMA) [PDF]
, 2013 The aim of this study was to identify potential ligands of PSMA suitable for further development as novel PSMA-targeted peptides using phage display technology. The human PSMA protein was immobilized as a target followed by incubation with a 15-mer phage
Shen, Duanwen +15 more
core +1 more source
Crystallographic analysis reveals the structural basis of the high-affinity binding of iophenoxic acid to human serum albumin [PDF]
, 2011 23.04.14 KB.
Chung, Chun-wa +8 more
core +1 more source
Molecular simulations on proteins of biomedical interest : A. Ligand-protein hydration B. Cytochrome P450 2D6 and 2C9 C. Myelin associated glycoprotein (MAG) [PDF]
, 2011 TOPIC 1: Water molecules mediating polar interactions in ligand–protein complexes contribute to both binding affinity and specificity. To account for such water molecules in computer-aided drug discovery, we performed an extensive search in the Cambridge
Rossato, Gianluca
core +1 more source
Computational approaches for investigating protein-ligand interactions - towards an in-depth understanding of the dengue virus methyltransferase [PDF]
, 2013 Interactions between proteins and their ligands play crucial roles in many biological processes, such as metabolism, signaling, transport, regulation or molecular recognition. Understanding the molecular basis of protein-ligand interactions is thus of
Schmidt, Tobias Benjamin
core +1 more source
Sequence-based drug-target affinity prediction using weighted graph neural networks
BMC Genomics, 2022 Background Affinity prediction between molecule and protein is an important step of virtual screening, which is usually called drug-target affinity (DTA) prediction. Its accuracy directly influences the progress of drug development.
Mingjian Jiang +5 more
doaj +1 more source
Relative affinity constants by electrospray ionization and Fourier transform ion cyclotron resonance mass spectrometry: calmodulin binding to peptide analogs of myosin light chain kinase [PDF]
, 2003 Synthetic RS20 peptide and a set of its point-mutated peptide analogs have been used to analyze the interactions between calmodulin (CaM) and the CaM-binding sequence of smooth-muscle myosin light chain kinase both in the presence and the absence of Ca2+.
Lafitte, Daniel +3 more
core +1 more source
Inhibition of sequestration of human B-2 bradykinin receptor by phenylarsine oxide or sucrose allows determination of a receptor affinity shift and ligand dissociation in intact cells [PDF]
, 2004 Depending on their interaction with intracellular proteins, G proteincoupled receptors (GPCR) often display different affinities for agonists at 37degreesC. Determining the affinity at that temperature is often difficult in intact cells as most GPCRs are
Faussner, Alexander +3 more
core +1 more source
Reciprocal control of viral infection and phosphoinositide dynamics
FEBS Letters, EarlyView.Phosphoinositides, although scarce, regulate key cellular processes, including membrane dynamics and signaling. Viruses exploit these lipids to support their entry, replication, assembly, and egress. The central role of phosphoinositides in infection highlights phosphoinositide metabolism as a promising antiviral target.
Marie Déborah Bancilhon, Bruno Mesmin
wiley +1 more source
Dipeptide Frequency of Word Frequency and Graph Convolutional Networks for DTA Prediction
Frontiers in Bioengineering and Biotechnology, 2020 Deep learning is an effective method to capture drug-target binding affinity, but low accuracy is still an obstacle to be overcome. Thus, we propose a novel predictor for drug-target binding affinity based on dipeptide frequency of word frequency ...
Xianfang Wang +6 more
doaj +1 more source