Binding configuration of a de novo stapled peptide on SARS-CoV-2 spike protein, as predicted by molecular simulation. Stapled residues enhance stability while interacting engage key amino acids the protein receptor-binding domain.

Peptide-binding assays suggest that SARS-CoV-2 receptors engage the endocytosis and autophagy machinery.

Interactions of 3,3',4,4'-tetrahydroxybiphenyl (BPT) and three isomeric 3,3",4,4"-tetrahydroxyterphenyls (OTT, MTT, PTT) with Alzheimer’s amyloid-β peptide (Aβ) were studied by molecular dynamics simulation and molecular docking. Structural parameters such as Root-mean-square derivations (RMSD), radial distribution function (RDF), helix percentage and other physical parameters were obtained. Th...

Virus capsid proteins modified with a heparin binding peptide can selectively bind and encapsulate inside protein cage.

Brain-Derived Neurotrophic Factor (BDNF) is a neuroprotectant candidate for neurodegenerative diseases. However, there are several clinical concerns about its therapeutic applications. In the current study, we selected BDNF-mimicking small peptides from phage-displayed peptide library as alternative molecules to the clinical challenges. The peptide library was screened against BDNF receptor (Ne...

Density functional theory methods(DFT) and natural bond orbital (NBO) analysis were used to investigate the effects of isomerism and side chain mutation at a microscopic level on the stability, binding energy and NMR/NQR tensors of structural isomers, L- methionylasparagine (Met-Asn) and L- asparagylmethionine (Asn-Met) in the gas phase. The results represented that the isomerism and side chain...

Abstract Under hemolytic conditions, toxic heme is scavenged by hemopexin. Recently, the heme-binding properties of hemopexin have been reassessed, which revealed a K D ~ 0.32 nM as well stoichiometry one to two molecules binding A 66mer hemopexin-derived peptide that spans over three motifs was used verify earlier suggested heme-recruiting mechanism. Herein, we employed spectroscopic and compu...

  Introduction: Radioimmunotherapy (RIT) is a very promising new therapy for the treatment of recurrent B-Cell non-Hodgkin's lymphoma (NHL). Iodine-131 is the most frequently used nuclide in clinical RIT, but its usefulness has been limited by dehalogenation of monoclonal antibodies labeled via conventional methods. To circumvent this problem, we have synthesized a tr...

Objective(s): Despite recent advances in treatment modalities, cancer remains a major source of morbidity and mortality throughout the world. Currently, the development of sensitive and specific molecular imaging probes for early diagnosis of cancer is still a problematic challenge. Previous studies have been shown that some of the antimicrobial peptides (AMPs) exhibit...