Statistical analysis of feature-based molecular networking results from non-targeted metabolomics data.

Feature-based molecular networking (FBMN) is a popular analysis approach for liquid chromatography-tandem mass spectrometry-based non-targeted metabolomics data. While processing liquid chromatography-tandem mass spectrometry data through FBMN is fairly streamlined, downstream data handling and statistical interrogation are often a key bottleneck. Especially users new to statistical analysis struggle to effectively handle and analyze complex data matrices.

Exploring nalbuphine loaded chitosan nanoparticles for effective pain management through intranasal administration: a comparative study.

Background: Intranasal drug delivery shows potential for brain access via olfactory and trigeminal routes.

Purpose: This work aimed to ensure brain availability of nalbuphine via the nasal route.

Method: Chitosan based nanoparticles loaded with nalbuphine were successfully prepared using ionic gelation method and characterised.

Formulation and evaluation of miconazole lipogel for enhanced drug permeation.

Hydrophilic drugs could be incorporated into the skin surface by manes of Lipogel. This study aimed to prepare miconazole lipogel with natural ingredients to enhance drug permeability using dimethyl Sulfoxide (DMSO). The miconazole lipogels, A1 (without DMSO) and A2 (with DMSO) were formulated and evaluated for organoleptic evaluation, pH, viscosity, stability studies, freeze-thawing, drug release profile and drug permeation enhancement.

Corrigendum: Comparative efficacy of non-electric cooling techniques to reduce nutrient solution temperature for the sustainable cultivation of summer vegetables in open-air hydroponics.

[This corrects the article DOI: 10.3389/fpls.2024.

Comparative efficacy of non-electric cooling techniques to reduce nutrient solution temperature for the sustainable cultivation of summer vegetables in open-air hydroponics.

The cultivation of summer vegetables in open-air nutrient film technique (NFT) hydroponics is limited due to the elevated nutrient solution temperature (NST). In this regard, non-electric evaporative-cooling techniques were explored to maintain NST in open-air NFT hydroponics. Four cooling setups were employed by wrapping polyvinyl chloride (PVC) grow pipes with one and two layers of either wet or dry jute fabrics and attaching them with coiled aluminum pipe buried inside a) wet sand-filled brick tunnels (Cooling Setup I), b) two inverted and vertically stacked earthen pots (Cooling Setup II), c) two inverted and vertically stacked earthen pots externally wrapped with wet jute fabric (Wrapped Cooling Setup II), and d) an earthen pitcher wrapped with wet jute fabric (Cooling Setup III).

Unveiling the molecular interaction of hepatitis B virus inhibitor, entecavir with human serum albumin through computational, microscopic and spectroscopic approaches.

Molecular docking, molecular dynamics (MD) simulation, atomic force microscopy (AFM) and multi-spectroscopic techniques were selected to unveil the molecular association between the hepatitis B virus (HBV) inhibitor, entecavir (ETR), and the major blood plasma transporter, human serum albumin (HSA). The entire docking and simulation analyses recognized ETR binding to subdomain IIA (Site I) of HSA through hydrogen bonds, hydrophobic and van der Waals forces while maintaining the complex's stability throughout the 100 ns. A gradual lessening in the Stern-Volmer quenching constant () with rising temperatures registered ETR-induced quenching of HBV fluorescence as static quenching, thus advising complexation between ETR and HSA.

Spectromicroscopy Study of Induced Defects in Ion-Bombarded Highly Aligned Carbon Nanotubes.

Highly aligned multi-wall carbon nanotubes were investigated with scanning electron microscopy (SEM), Raman spectroscopy and X-ray photoelectron spectroscopy (XPS) before and after bombardment performed using noble gas ions of different masses (argon, neon and helium), in an ultra-high-vacuum (UHV) environment. Ion irradiation leads to change in morphology, deformation of the carbon (C) honeycomb lattice and different structural defects in multi-wall carbon nanotubes. One of the major effects is the production of bond distortions, as determined by micro-Raman and micro-X-ray photoelectron spectroscopy.

Deciphering the binding mode and structural perturbations in floxuridine-human serum albumin complexation with spectroscopic, microscopic, and computational techniques.

The binding mode of antineoplastic antimetabolite, floxuridine (FUDR), with human serum albumin (HSA), the leading carrier in blood circulation, was ascertained using multi-spectroscopic, microscopic, and computational techniques. A static fluorescence quenching was established due to decreased K values with rising temperatures, suggesting FUDR-HSA complexation. UV-vis absorption spectral results also supported this conclusion.

Use of computational and wet lab techniques to examine the molecular association between a potent hepatitis C virus inhibitor, PSI-6206 and human serum albumin.

This study explores the plausible molecular interaction between a potent hepatitis C virus inhibitor, PSI-6206 (PSI), and human serum albumin (HSA), a primary transporter in blood plasma. Results obtained from both computational viz. molecular docking and molecular dynamics (MD) simulation and wet lab techniques such as UV absorption, fluorescence, circular dichroism (CD), and atomic force microscopy (AFM) complemented each other.

Evaluation of Apixaban safety and effectiveness in morbidly obese patients with atrial fibrillation: a retrospective cohort study.

Background: The benefit of apixaban to reduce stroke risk in morbidly obese patients with nonvalvular atrial fibrillation (AF) is still undetermined. The International Society of Thrombosis and Hemostasis recommends avoiding the use of direct oral anticoagulants (DOAC)s in morbidly obese patients (body mass index > 40 or weight > 120 kg) because of limited clinical data. This exploratory study aims to evaluate the effectiveness and safety of using apixaban in morbidly obese (body mass index (BMI) ≥ 40) patients with AF.

Intelligent Defect Diagnosis of Rolling Element Bearings under Variable Operating Conditions Using Convolutional Neural Network and Order Maps.

Vibration analysis is an established method for fault detection and diagnosis of rolling element bearings. However, it is an expert oriented exercise. To relieve the experts, the use of Artificial Intelligence (AI) techniques such as deep neural networks, especially convolutional neural networks (CNN) have gained the attention of researchers because of their image classification and recognition capability.

Exploring the combination characteristics of lumefantrine, an antimalarial drug and human serum albumin through spectroscopic and molecular docking studies.

Binding of lumefantrine (LUM), an antimalarial drug to human serum albumin (HSA), the main carrier protein in human blood circulation was investigated using fluorescence quenching titration, UV-vis absorption and circular dichroism (CD) spectroscopy as well as molecular docking. LUM-induced quenching of the protein (HSA) fluorescence was characterized as static quenching, as revealed by the decrease in the value of the Stern-Volmer quenching constant, with increasing temperature, thus suggesting LUM-HSA complex formation. This was also confirmed from the UV-vis absorption spectral results.

Exploring the interaction between tyrphostin 9 and human serum albumin using biophysical and computational methods.

Tyrphostin 9 (Tyr 9) is a potent platelet-derived growth factor receptor (PDGFR) inhibitor, which induces apoptosis in various cancer cell types. The binding of Tyr 9 to the major transport protein, human serum albumin (HSA) was investigated using several spectroscopic techniques and molecular docking method. Fluorescence quenching titration results showed progressive decrease in the protein fluorescence with increasing drug concentrations.

Biomolecular interaction of a platelet aggregation inhibitor, 3,4-methylenedioxy-β-nitrostyrene with human serum albumin: multi-spectral and computational characterization.

Molecular interaction of the 3,4-methylenedioxy-β-nitrostyrene (MNS), an inhibitor of platelet aggregation with the main transport protein, albumin from human serum (HSA) was explored using absorption, fluorescence and circular dichroism (CD) spectroscopy in combination with analyses. The MNS-HSA complexation was corroborated from the fluorescence and absorption spectral results. Implication of static quenching mechanism for MNS-HSA system was predicted from the Stern-Volmer constant, temperature relationship as well as the bimolecular quenching rate constant, values.

Molecular interaction study of an anticancer drug, ponatinib with human serum albumin using spectroscopic and molecular docking methods.

Binding of a potent anticancer agent, ponatinib (PTB) to human serum albumin (HSA), main ligand transporter in blood plasma was analyzed with several spectral techniques such as fluorescence, absorption and circular dichroism along with molecular docking studies. Decrease in the K value with increasing temperature pointed towards PTB-induced quenching as the static quenching, thus affirming complexation between PTB and HSA. An intermediate binding affinity was found to stabilize the PTB-HSA complex, as suggested by the K value.