Experiments and computational studies have established that de-protonated dendrimers (SPL7013 and PAMAM) act as entry-inhibitors of HIV. SPL7013 based Vivagel is currently under clinical development. The dendrimer binds to gp120 in the gp120-CD4 complex, destabilizes it by breaking key contacts between gp120 and CD4 and prevents viral entry into target cells. In this work, we provide molecular ...

Histone deacetylase inhibitors (HDACi) are promising therapeutics for cancer. HDACi alter the epigenetic state of tumors and provide a unique approach to treat cancer. Although studies with HDACi have shown promise in some cancers, variable efficacy and off-target effects have limited their use. To overcome some of the challenges of traditional HDACi, we sought to use a tumor-specific dendrimer...

Molecular encapsulation of anionic porphyrins in NH2-terminated polyamidoamine (PAMAM) dendrimers and the interfacial behavior of the dendrimer-porphyrin associates were studied at the polarized water|1,2-dichloroethane (DCE) interface. Formation of the ion associates was significantly dependent on the pH condition and on generation of dendrimers. 5,10,15,20-Tetrakis(4-sulfonatophenyl)porphyrin...

Recent advances in molecular dynamics simulation methodologies and computational power have allowed accurate predictions of dendrimer size, shape, and interactions with bilayers and polyelectrolytes with modest computational effort. Atomistic and coarse-grained (CG) models show strong interactions of cationic dendrimers with lipid bilayers. The CG simulations with explicit lipid and water captu...

The ability to detect and quantify macrophage accumulation can provide important diagnostic and prognostic information for atherosclerotic plaque. We have previously shown that LyP-1, a cyclic 9-amino acid peptide, binds to p32 proteins on activated macrophages, facilitating the visualization of atherosclerotic plaque with PET. Yet, the in vivo plaque accumulation of monomeric [(18)F]FBA-LyP-1 ...

Understanding the structure of hybrid nanoparticle-lipid multilayers is fundamental importance to their bioanalytical applications and nanotoxicity, where nanoparticle-membrane interactions play an important role. Poly(amidoamine) (PAMAM) dendrimers are branched polymeric nanoparticles with potential biomedical due precise tunability physicochemical properties. Here, effect PAMAM (2.9–4.5 nm) e...

in this study, a novel solid dendrimer amine (hyperbranched polymers) was prepared using mesoporous carbon nitride functionalized by melamine based dendrimer amines. this adsorbent was denoted mda-mcn-1. the process was stepwise synthesis and hard-templating method using mesoporous silica sba-15 as a template. cyanuric chloride and n,n-diisopropylethylamine (dipea, merck) were used for function...

Excited-state nonadiabatic molecular dynamics is used to study energy transfer in dendrimer building blocks, between two-, three-, and four-ring linear polyphenylene ethynylene units linked by meta-substitutions. Upon excitation, dendrimers with these building blocks have been shown to undergo highly efficient and unidirectional energy transfer. The simulations start by initial vertical excitat...

Electrospray ionization tandem mass spectrometry (ESI-MS/MS) was used to probe the binding of silver ions and reduced silver species with polyamidoamine generation 1 amine-terminated (PAMAMG1NH2) and generation 2 hydroxyl-terminated (PAMAMG2OH) dendrimers. At Ag(+)/PAMAMG2OH molar ratios of 1, 2:1 and low abundance 3:1 complexes emerge. Similar...