Search Results - "Molecules"

Scoring functions are key elements in docking protocols as they approximate the binding affinity of a ligand (usually a small bioactive molecule) by calculating its interaction energy with a biomacromolecule (usually a protein). In this study, we present a pairwise comparison of scoring functions ap...

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Alkali metals in fuel seriously affect the normal operation of generator sets. Using agricultural waste (AW) from a corn field as raw material, the dynamic change of alkali metal K migration and transformation and the effect of competition between chlorine and sulfur on the behavior of AW were studi...

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<i>Dendrobium</i>, a prominent genus in the <i>Orchidaceae</i> family, has generated significant research attention due to its demonstrated biological potential, particularly its notable anti-inflammatory and antioxidant activities. In this study, two fractions of fermented &...

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Advances in whole genome sequencing have transformed GenBank into a veritable goldmine of uncharacterized and predicted proteins, many of which still await functional characterization. Notably, natural product biosynthetic pathways are often organized in gene clusters, unlocking thrilling avenues fo...

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Anthocyanins (ACNs), characterized by their polyhydroxy structures, exhibit high susceptibility to external environmental factors, which significantly limits their application in the food and industrial sectors. To enhance the stability of anthocyanins, anthocyanin nanoliposomes (ACN-NLs) were devel...

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Consumers are increasingly willing to pay a premium for high-quality extra virgin olive oils (HQ-EVOOs) with specific sensory or nutraceutical properties, and originating from particular botanical or geographical origins. Regarding geographic origin, Italy is one of the main producers, with many loc...

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The design of nanoscale electronic components remains a major challenge because we have limited control over the chemical and physical properties of their molecular constituents. Even subtle structural or compositional modifications can significantly alter their electronic behavior. Consequently, up...

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The removal of pharmaceutical contaminants like the anticonvulsant carbamazepine (CBZ) from water sources is a growing environmental challenge. This study explores the development of molecularly imprinted polymers (MIPs) tailored for CBZ adsorption using a bulk polymerization approach. Initially, th...

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Owing to their 4f electrons and high atomic numbers, lanthanide (Ln) elements impart lanthanide oxide (Ln₂O₃) nanoparticles with excellent biomedical imaging properties. This study reports synthesis for three types of ultrasmall and monodisperse Ln<su...

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Skin cancer, including melanoma and non-melanoma cancers (basal and squamous cell carcinomas), is the most common type of cancer. UV radiation, family history, and genetic predisposition are the main risk factors. Although surgical excision is the standard treatment, essential oils are attracting gr...

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Enhanced oil recovery (EOR) via CO₂ flooding is a promising strategy for improving hydrocarbon recovery and carbon sequestration, yet the influence of pH on solid–liquid interfacial interactions in quartz-dominated reservoirs remains poorly understood. This study employs molec...

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The almond shell is a byproduct that contains bioactive compounds such as phenolic compounds and flavonoids, which possess antioxidant and anticancer properties. In this study, these compounds were extracted from the shells of different almond varieties (Lauranne, Marta, Constanti, D01-188, S4017, V...

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The aim of this study was to elucidate all the degradation byproducts (DBPs) of bemotrizinol (BEMT) that are associated with sodium hypochlorite treatment. BEMT is a UV filter that is found not only in many personal care products, such as sunscreen and cosmetics, but also as an additive in plastics...

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The PD-1/PD-L1 pathway has emerged as a critical target in colorectal cancer (CRC) immunotherapy, with pembrolizumab, nivolumab, and dostarlimab demonstrating significant clinical efficacy, particularly in microsatellite instability-high (MSI-H) and mismatch repair-deficient (dMMR) tumors. However,...

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We report a computational investigation on the reachability of the molecular similarity index (MSI) approach for predicting the relative drug strength of methylcarbamate derivatives. Traditional MSI values have been obtained by calculating the overlap integral of total electron momentum densities be...

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This study aimed to produce invertase with characteristics comparable to commercial formulations using a low-cost raw material, employing environmentally friendly extraction and refinement methods. Sifted yeast, the residual baker’s yeast in industrial production, was used as raw material, and inver...

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This paper presents a modern spectroscopic characterization of the synthetic oil from oil sands of Beke, Munaily-Mola, and Dongeleksor. The pyrolysis process was carried out at temperatures up to 580 °C with a controlled heating rate, and the products obtained were analyzed using Fourier transform i...

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Ru/TiO₂ catalysts are well known for their high activity in the hydrogenation of CO₂ to CH₄ (the Sabatier reaction). This activity is commonly attributed to strong metal–support interactions (SMSIs), associated with reducible oxide...

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This paper aimed to evaluate the effect of cross-linking temperature on the rheological, mechanical, and thermal properties of CR/BR compositions cross-linked with zinc oxide, iron(III) oxide, or copper(II) oxide. Properties of CR/BR compounds were studied at four temperatures: 140, 160, 180, and 20...

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Phenolic azobenzenes have garnered significant attention as functional materials due to their ability to undergo reversible photoisomerization and their potential for cation complexation. This review aims to provide a comprehensive overview of the recent developments in the synthesis, properties, an...

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