Role for Carboxylic Acid Moiety in NSAIDs: Favoring the Binding at Site II of Bovine Serum Albumin.

The molecular structures of nonsteroidal anti-inflammatory drugs (NSAIDs) vary, but most contain a carboxylic acid functional group (RCOOH). This functional group is known to be related to the mechanism of cyclooxygenase inhibition and also causes side effects, such as gastrointestinal bleeding. This study proposes a new role for RCOOH in NSAIDs: facilitating the interaction at the binding site II of serum albumins.

Benchmarking Water Models in Molecular Dynamics of Protein-Glycosaminoglycan Complexes.

Glycosaminoglycans (GAGs) made of repeating disaccharide units intricately engage with proteins, playing a crucial role in the spatial organization of the extracellular matrix (ECM) and the transduction of biological signals in cells to modulate a number of biochemical processes. Exploring protein-GAG interactions reveals several challenges for their analysis, namely, the highly charged and periodic nature of GAGs, their multipose binding, and the abundance of the interfacial water molecules in the protein-GAG complexes. Most of the studies on protein-GAG interactions are conducted using the TIP3P water model, and there are no data on the effect of various water models on the results obtained in molecular dynamics (MD) simulations of protein-GAG complexes.

GAN-Based Approach for Diabetic Retinopathy Retinal Vasculature Segmentation.

Most diabetes patients develop a condition known as diabetic retinopathy after having diabetes for a prolonged period. Due to this ailment, damaged blood vessels may occur behind the retina, which can even progress to a stage of losing vision. Hence, doctors advise diabetes patients to screen their retinas regularly.

Studying specificity in protein-glycosaminoglycan recognition with umbrella sampling.

In the past few decades, glycosaminoglycan (GAG) research has been crucial for gaining insights into various physiological, pathological, and therapeutic aspects mediated by the direct interactions between the GAG molecules and diverse proteins. The structural and functional heterogeneities of GAGs as well as their ability to bind specific proteins are determined by the sugar composition of the GAG, the size of the GAG chains, and the degree and pattern of sulfation. A deep understanding of the interactions in protein-GAG complexes is essential to explain their biological functions.

Molecular Electrostatic Potential Topology Analysis of Noncovalent Interactions.

ConspectusThe topology of molecular electrostatic potential (MESP), (), derived from a reliable quantum chemical method has been used as a powerful tool for the study of intermolecular noncovalent interactions. The MESP topology mapping is achieved by computing both ∇() data and the elements of the Hessian matrix at ∇() = 0, the critical point. MESP minimum () as well as MESP at a reaction center, specific to an atom (), have been employed as electronic parameters to interpret the variations in the reactivity (activation/deactivation) of chemical systems with respect to the influence of substituents, ligands, π-conjugation, aromaticity, trans influence, hybridization effects, steric effects, cooperativity, noncovalent interactions, etc.

A Survey on Deep-Learning-Based Diabetic Retinopathy Classification.

The number of people who suffer from diabetes in the world has been considerably increasing recently. It affects people of all ages. People who have had diabetes for a long time are affected by a condition called Diabetic Retinopathy (DR), which damages the eyes.

Polyanionic cyano-fullerides for CO capture: a DFT prediction.

The reaction of C fullerene with '' molecules ( = 1 to 6) of 1,3-dimethyl-2,3-dihydro-2-cyano-imidazole (IMCN) results in the exothermic formation of imidazolium cation-polyanionic fulleride complexes, (IM)⋯((C(CN))). The binding energy of IM with (C(CN)) in the imidazolium-fulleride ionic complexes increased from -69.6 kcal mol for = 1 to -202.

Demarcating Noncovalent and Covalent Bond Territories: Imine-CO Complexes and Cooperative CO Capture.

Chemical bond territory is rich with covalently bonded molecules wherein a strong bond is formed by equal or unequal sharing of a quantum of electrons. The noncovalent version of the bonding scenarios expands the chemical bonding territory to a weak domain wherein the interplay of electrostatic and π-effects, dipole-dipole, dipole-induced dipole, and induced dipole-induced dipole interactions, and hydrophobic effects occur. Here we study both the covalent and noncovalent interactive behavior of cyclic and acyclic imine-based functional molecules (XN) with CO.

Fulleride-metal η sandwich and multi-decker sandwich complexes: A DFT prediction.

The (C CN) formed by the reaction of CN with fullerene shows high electron rich character, very similar to C ˙ , and it behaves as a large anion. Similar to Cp , the bulky anion, (C CN) , acts as a strong η ligand towards transition metal centers. Previous studies on η coordination of fullerene cage are reported for pseudo fullerenes whereas the present study deals with sandwich complexes of (C CN) with Fe(II), Ru(II), Cr(II), Mo(II), and Ni(II) and multi-decker sandwich complexes of CN-fullerides with Fe(II).

Imidazolium-fulleride ionic liquids - a DFT prediction.

Ionic liquids (ILs) exhibit tunable physicochemical properties due to the flexibility of being able to select their cation-anion combination from a large pool of ions. The size of the ions controls the properties of the ILs in the range from ionic to molecular, and thus large ions play an important role in regulating the melting temperature and viscosity. Here, we show that the exohedral addition of anionic X moieties to C (X = H, F, OH, CN, NH, and NO) is a thermodynamically viable process for creating large X-fulleride anions (CX).

Guanidine as a strong CO adsorbent: a DFT study on cooperative CO adsorption.

Among the various carbon capture and storage (CCS) technologies, the direct air capture (DAC) of CO2 by engineered chemical reactions on suitable adsorbents has attained more attention in recent times. Guanidine (G) is one of such promising adsorbent molecules for CO2 capture. Recently Lee et al.

Endo- and exohedral chloro-fulleride as η ligands: a DFT study on the first-row transition metal complexes.

C fullerene coordinates to transition metals in η-fashion through its C-C bond at the 6-6 ring fusion site, whereas other coordination modes η, η, η and η are rarely observed. The coordination power of C to transition metals is weak owing to the inherent π-electron deficiency on each C-C bond as 60 electrons get delocalized over 90 bonds. The encapsulation of Cl by C describes a highly exothermic reaction and the resulting Cl@C behaves as a large anion.

Formation of large clusters of CO around anions: DFT study reveals cooperative CO adsorption.

The structure and energetics of the interaction of CO2 molecules with anions F-, Cl-, Br-, CN-, NC-, OH-, ClO-, NH2-, and NO2-, have been studied at the M06L/6-311++G** level of density functional theory. The maximum number of CO2 molecules (nmax) adsorbed by the anions to saturate the first shell of coordination varies from 8 to 12 in different complexes. The anionCO2 distance (dint) in F-(CO2), NC-(CO2), ClO-(CO2), HO-(CO2) and H2N-(CO2) is 1.