We performed molecular dynamics simulations to characterize the role of enthalpic interaction in impacting the static and dynamic properties of solvent-free polymer brushes. The intrinsic enthalpic interaction in the simulation was introduced using d...
Three activated carbons with different physicochemical characteristics are prepared and their N2 isotherms at 77 K and CO2 isotherms at 273 K are determined. The energetic interaction between three activated carbons with different physicochemical pro...
Drug discovery strategies have advanced significantly towards prioritizing target selectivity to achieve the longstanding goal of identifying “magic bullets” amongst thousands of chemical molecules screened for therapeutic efficacy. A myr...
Uranyl–protein interactions participate in uranyl trafficking or toxicity to cells. In addition to their qualitative identification, thermodynamic data are needed to predict predominant mechanisms that they mediate in vivo. We previously showed...
Articular cartilage is a composite hydrogel found in animal and human joints, which exhibits unique load-bearing properties that have been challenging to reproduce in synthetic materials and model in molecular dynamics (MD) simulations. We computatio...
Hydrofluorocarbons (HFC) are fluorinated compounds used globally for refrigeration. These gases have been shown to contain a greenhouse potential of up to 22,000 times that of CO2. Thus, 1298 type-5 deep eutectic solvents (DES) were examined for the...
Dendrimers, intricate macromolecules with highly branched nanostructures, offer unique attributes including precise control over size, shape, and functionality, making them promising candidates for a wide range of biomedical applications. The explora...
The temperature dependence of the Flory–Huggins interaction parameter
DNA is an important therapeutic target, and characterizing its interactions with small molecules can inform drug development. Butein is a chalcone with reported antioxidant, anti-inflammatory, and anticancer activities. This study investigated the in...
This study explores the interaction between Vemurafenib (VEM), a potent BRAF inhibitor, and calf thymus DNA (ctDNA) using a comprehensive array of biophysical and computational techniques. The primary objective is to understand the potential off-targ...
A tetramer model was investigated of a remarkably stable iodine-containing supramolecular capsule that was most recently characterized by other authors, who described emergent features of the capsule’s formation. In an attempt to address the surprisi...
8 September 2023
Calorimetric (from both isothermal micro-calorimetry and DSC), chiro-optical, viscometric and rheological data on aqueous solutions of pectic acid and low-methoxyl pectin (LMP), published over decades from different laboratories, have been comparativ...
Medium-sized heterocycles (with 8 to 11 atoms) constitute important structural components of several biologically active natural compounds and represent promising scaffolds in medicinal chemistry. However, they are under-represented in the screening...
Isothermal titration calorimetry (ITC), circular dichroism (CD) spectroscopy, and molecular dynamics simulations were applied to describe interactions between lipopeptides and decavanadate ions ([V10O28]6−). The selected lipopeptides are conjug...
Methods for stabilizing G-quadruplex formation is a promising therapeutic approach for cancer treatment and other biomedical applications because stable G-quadruplexes efficiently inhibit biological reactions. Oligo and polyethylene glycols are promi...
Piperlongumine (PPL) is an alkaloid extracted from several pepper species that exhibits anti-inflammatory and anti-carcinogenic properties. Nevertheless, the molecular mode of action of PPL that confers such powerful pharmacological properties remain...
The miscibility of phospholipids in a hydrated bilayer is an issue of fundamental importance for understanding the organization of biological membranes. Despite research on lipid miscibility, its molecular basis remains poorly understood. In this stu...
The benzene dimer (BD) is an archetypal model of π∙∙∙π and C–H∙∙∙π noncovalent interactions as they occur in its cofacial and perpendicular arrangements, respectively. The enthalpic stabilization of...
Povidone iodine (PVPI) is an antiseptic widely used against a broad spectrum of pathogens. However, undesired side-effects are still associated with PVPI treatment due to the irritant effect of iodine. Reducing the concentration of a PVPI formulation...
Phase behaviors of molten A-b-B diblock copolymers with disparity in self dispersion interactions are revisited here. A free energy functional is obtained for the corresponding Gaussian copolymers under the influence of effective interactions origina...
The interaction between human serum albumin (HSA) and the non-charged synthetic photosensitizer 5,10,15,20-tetra(pyridine-4-yl)porphyrin (4-TPyP) was evaluated by in vitro assays under physiological conditions using spectroscopic techniques (UV-vis,...
The bioactive piperine, a compound found in some pepper species, has been widely studied because of its therapeutic properties that include the inhibition of an important inflammation pathway triggered by interleukin-1 beta (IL-1β). However, inv...
Interleukin-8 (CXCL8), a potent neutrophil-activating chemokine, exerts its function by activating the CXCR1 receptor that belongs to class A G protein-coupled receptors (GPCRs). Receptor activation involves interactions between the CXCL8 N-terminal...
In recent decades, the pharmaceutical industry has shown great interest in new products for drug delivery, since studies with drug nanocarriers have evidenced the application potential of these systems. A relatively new strategy for nano-drug deliver...
Hydrophilic interaction liquid chromatography (HILIC) is widely used for the analysis of glycans and oligosaccharides, yet the molecular basis of retention remains incompletely understood. In this study, we investigated dextran ladders labelled with...
Methylated cytosine within CpG dinucleotides is a key factor for epigenetic gene regulation. It has been revealed that methylated cytosine decreases DNA backbone flexibility and increases the thermal stability of DNA. Although the molecular environme...
The polymers can be either dynamically tethered to or permanently grafted to the nanoparticle to produce polymer-functionalized nanoparticles. The surface mobility of polymer ligands with one end anchored to the nanoparticle can affect the surface pa...
Plantaricin149a (Pln149a) is a cationic antimicrobial peptide, which was suggested to cause membrane destabilization via the carpet mechanism. The mode of action proposed to this antimicrobial peptide describes the induction of an amphipathic α-helix...
Amyloid-β (Aβ) aggregation and associated structural changes are central features of Alzheimer’s disease (AD) pathology. In this study, we investigated the binding of α-halogenated curcumins, α-bromocurcumin and α-ch...
This paper reports on the comparison of three zirconium-based metal organic frameworks (MOFs) for the capture of carbon dioxide and ethanol vapour at ambient conditions. In terms of efficiency, two parameters were evaluated by experimental and modeli...
There has been a growing interest in quantitative predictions of the intermolecular binding energy of large complexes. One of the most important quantum chemical techniques capable of such predictions is the domain-based local pair natural orbital (D...
The moisture- and temperature dependent stabilities and interrelation pathways of the practically relevant solid forms of o-phenanthroline HCl (1) and neocuproine HCl (2) were investigated using thermal analytical techniques (HSM, DSC and TGA) and gr...
Tenofovir (TFV) is the active form of the prodrugs tenofovir disoproxil fumarate (TDF) and tenofovir alafenamide (TAF), both clinically prescribed as HIV reverse transcriptase inhibitors. The biophysical interactions between these compounds and human...
BRD9 and TAF1(2) have been regarded as significant targets of drug design for clinically treating acute myeloid leukemia, malignancies, and inflammatory diseases. In this study, multiple short molecular dynamics simulations combined with the molecula...
A hetero-disubstituted sugarcane bagasse (HDSB) was prepared by simultaneous one-pot chemical modification of sugarcane bagasse with succinic and phthalic anhydrides. HDSB was used in batch mode for the removal of the cationic dyes auramine-O (AO) an...
Aflatoxin B1 (AFB1), a highly toxic secondary metabolite produced by Aspergillus species, represents a significant health hazard due to its widespread contamination of agricultural products. The urgent need for sensitive and sustainable detection met...
The mechanism by which arthropods (e.g., spiders and many insects) can produce silk fibres from an aqueous protein (fibroin) solution has remained elusive, despite much scientific investigation. In this work, we used several techniques to explore the...
Cefotaximase-Munich (CTX-M) extended-spectrum beta-lactamases (ESBLs) are commonly associated with Gram-negative, hospital-acquired infections worldwide. Several beta-lactamase inhibitors, such as clavulanate, are used to inhibit the activity of thes...
28 November 2022
Cancer and parasitic diseases, such as leishmaniasis and Chagas disease, share similarities that allow the co-development of new antiproliferative agents as a strategy to quickly track the discovery of new drugs. This strategy is especially interesti...
As a functional polysaccharide, inulin was carboxymethylated and it formed nanocomplexes with bovine serum albumin (BSA). The success of obtaining carboxymethyl inulin (CMI) was confirmed by a combination of Fourier transform Infrared (FT-IR), Raman...
Blood transfusion, as well as organ transplantation, is only possible after prior blood group (BG) typing and crossmatching. The most important blood group system is that of Landsteiner’s ABO classification based on antigen presence on the eryt...
Vincristine is a classical chemotherapeutic agent widely used for its ability to disrupt microtubule polymerization, yet additional molecular effects may contribute to its anticancer activity. G-quadruplexes (G4s), non-canonical nucleic acid structur...
Alpha-synuclein (α-Syn) protein plays a crucial role in the pathophysiology of Parkinson’s disease (PD). In the 5′-untranslated regions (5′-UTRs) of α-Syn, mRNA has a structured iron-responsive element (IRE) with a stem...
Glutathione transferases (GSTs) are the main detoxification enzymes in schistosomes. These parasitic enzymes tend to be upregulated during drug treatment, with Schistosoma haematobium being one of the species that mainly affect humans. There is a lac...
Due to the favorable features obtained through the incorporation of fluorine atom(s), fluorinated drugs are a group with emerging pharmaceutical importance. As their commercial availability is still very limited, to expand the range of possible candi...