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 +2 more sources
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
ResDTA: Predicting Drug-Target Binding Affinity Using Residual Skip Connections
, 2023 The discovery of novel drug target (DT) interactions is an important step in the drug development process. The majority of computer techniques for predicting DT interactions have focused on binary classification, with the goal of determining whether or ...
Ghosh, Partho, Haque, Md. Aynal
core
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
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
Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis
FEBS Letters, EarlyView.Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee +7 more
wiley +1 more source
A brief review of protein–ligand interaction prediction
Computational and Structural Biotechnology Journal, 2022 The task of identifying protein–ligand interactions (PLIs) plays a prominent role in the field of drug discovery. However, it is infeasible to identify potential PLIs via costly and laborious in vitro experiments.
Lingling Zhao +5 more
doaj +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
FEBS Letters, EarlyView.The process of internalization of the Shiga toxin A subunit via formation of a complex with the Shiga toxin B subunit, which specifically binds to the Gb3 receptor. The peptide is designed to act as a carrier of drugs into cancer cells. Here, we explored the potential of peptides derived from the catalytic A subunit of Shiga toxin (STxA) to be drug ...
Giulia Opassi +6 more
wiley +1 more source
Investigating transcription factor dynamics in health and disease using FRAP
FEBS Letters, EarlyView.FRAP analysis of GFP‐tagged transcription factors reveals how molecular mobility and target engagement change in response to drug treatment. By combining live‐cell imaging, quantitative model fitting, and statistical analysis, this approach uncovers transcription factor dynamics linked to disease mechanisms, providing a powerful framework for ...
Kannan Govindaraj +3 more
wiley +1 more source