We present a reliable and accurate solution to the induced fit docking problem for protein–ligand binding by combining ligand-based pharmacophore docking, rigid receptor protein structure prediction with explicit solvent molecular dynamics simulations. This novel methodology in detailed retrospective prospective testing succeeded determine modes root-mean-square deviation within 2.5 Å over 90% ...

The glucocorticoid receptor (GR) is a nuclear that controls critical biological processes by regulating the transcription of specific genes. There known allosteric cross-talk between ligand and coregulator binding sites within GR ligand-binding domain crucial for control functional response. However, molecular mechanisms underlying such an remain elusive. Here, dynamics (MD) simulations, bioinf...

A key challenge in Molecular Communications (MC) is low data transmission rates, which can be addressed by channel multiplexing techniques. One way to achieve MC leverage the diversity of different molecule types with respect their receptor binding characteristics, such as affinity and kinetic binding/unbinding rates. In this study, we propose a practical scheme for MC, based on ligand-receptor...

background: bacterial superantigen staphylococcal enterotoxins (ses), has stimulated polyclonal t cells irrespective of their antigen specificity, resulted a massive release of cytokines, and suggested that they could be assigned as a candidate of new antitumor agents. recent attempts have done to specifically target superantigens towards tumors, subsequently monoclonal antibodies and tumor-rel...

Long-term potentiation (LTP) is a process that certain types of synaptic stimulation lead to a long-lasting enhancement in the strength of synaptic transmission. Studies in recent years indicate the importance of molecular pathways in the development of memory and learning. Tropomyosin receptor kinase B (TrkB) is a member of the neurotrophin receptor tyrosine kinase family, that its ligand is b...

A red-light triggered G-quadruplex photoalkylation procedure is reported, based on a bi-molecular approach involving the irradiation of G4-binding photosensitizer in presence furan-containing G4-ligand.

A new click chemistry generated artificial metallonuclease is reported in the Research Article by Andrew Kellett et al. (e202305759). The oxidative DNA damaging properties of a polynuclear copper binding ligand called TC-Thio demonstrated. Copper-TC-Thio binds minor groove genomic and promotes damage via superoxide linked mechanism. inset picture shows ions, bound to ligand, melting into duplex...