Moderate Interaction Research Articles

Iron tuning electronic structure of nano-TiN embedded in carbon nanofibers as efficient single-atom catalyst for oxygen reduction reaction

Despite having a similar electronic structure to Pt, TiN exhibits poor catalytic activity for oxygen reduction reaction (ORR). Doping transition metal (M) atoms into TiN can enhance its ORR catalytic activity by creating MNx structures similar to those found in M and N codoped carbon materials. Notably, TiN demonstrates better stability than carbon materials. Herein, a hybrid of M-doped TiN and N-doped carbon nanofibers (M-TiN/NCNFs) was prepared via electrospinning followed by thermal treatment. Among the prepared M-TiN/NCNFs, Fe-TiN/NCNFs exhibited the highest ORR catalytic activity and excellent stability. The FeN5 structure in Fe-TiN/NCNFs was identified as the active site. Density functional theory calculations indicated the moderate interaction between Fe and O (Fe–O bond) is a key factor for the optimal ORR catalytic activity of Fe-TiN/NCNFs. The number of antibonding electrons in molecular orbital of M–O bond can serve as a descriptor for distinguishing the ORR catalytic activities of M-TiN/NCNFs.

One-Step Purification of Recombinant Cutinase from an E. coli Extract Using a Stabilizing Triazine-Scaffolded Synthetic Affinity Ligand.

Cutinase from Fusarium solani pisi is an enzyme that bridges functional properties between lipases and esterases, with applications in detergents, food processing, and the synthesis of fine chemicals. The purification procedure of recombinant cutinase from E. coil extracts is a well-established but time-consuming process, which involves a sequence of two anionic exchange chromatography steps followed by dialysis. Affinity chromatography is the most efficient method for protein purification, the major limitation of its use being often the availability of a ligand selective for a given target protein. Synthetic affinity ligands that specifically recognize certain sites on the surface of proteins are highly desirable for affinity processes due to their cost-effectiveness, durability, and reusability across multiple cycles. Additionally, these ligands establish moderate affinity interactions with the target protein, making it possible to purify proteins under gentle conditions while maintaining high levels of activity recovery. This study aimed to develop a new method for purifying cutinase, utilizing triazine-scaffolded biomimetic affinity ligands. These ligands were previously screened from a biased-combinatorial library to ensure their binding ability to cutinase without compromising its biological function. A lead ligand, designated as 11/3', [4-({4-chloro-6-[(2-methylbutyl)amino]-1,3,5-triazin-2-yl}amino)benzoic acid], was chosen and directly synthesized onto agarose. Experiments conducted at different scales demonstrated that this ligand (with an affinity constant Ka ≈ 104 M-1) exhibited selectivity towards cutinase, enabling the purification of the enzyme from an E. coli crude production medium in a single step. Under optimized conditions, the protein and activity yields reached 25% and 90%, respectively, with a resulting cutinase purity of 85%.

A Complete Unveiling of the Mechanism and Chirality in Photoisomerization of Arylazopyrazole 3pzH: Combined Electronic Structure Calculations and AIMS Dynamic Simulations.

The arylazopyrazole 3pzH as a novel photoswitch exhibits quantitative switching and high thermal stability. In this work, combined electronic structure calculations and ab initio multiple spawning (AIMS) dynamic simulations were performed to systemically investigate the cis ↔ trans photoisomerization mechanism and the chiral preference after photoexcitation of 3pzH to the first excited singlet state (S1). Unlike most of the azoheteroarene photoswitches reported previously, many twisted and T-shaped cis isomers were found to be stable for 3pzH in the S0 state, owing to the moderate interaction between the hydrogen atom and π electrons of the aromatic ring. Two twisted cis isomers with different chirality ((M)-Z1 and (P)-Z1), the most stable T-shaped cis isomer ((T)-Z2), and the most stable planar trans isomer (E2) were selected as the initial structures to carry out the AIMS nonadiabatic dynamic simulations. Following excitation to the S1 state, all of the cis isomers decayed to conical intersection (CI) regions via the same bicycle pedal mechanism, while the evolution of the trans isomers to their CI regions was achieved via rotation around the N═N bond. More importantly, chiral preferences were found for the twisted cis isomers in the S1 state through the AIMS dynamic simulations due to the steric effect and static electronic repulsion. Notably, chirality was also observed in S1 isomerization starting from the planar E2 isomer because of the dynamic effect. After the nonadiabatic transition to the S0 state, the bicycle pedal mechanism was found to play a crucial role in cis ↔ trans photoisomerization. The simulated photoisomerization productivities were generally consistent with past experimental observations. Our calculations not only uncover the underlying reason for the excellent photoswitching properties of 3pzH but also enrich the knowledge of photoisomerization for azoheteroarene photoswitches, which will surely benefit their rational design.

Clinical significance of coadministration of moderate to strong CYP enzyme inhibitors with doxorubicin in breast cancer patients receiving AC chemotherapy.

Cytochrome P450 (CYP) enzyme inhibitors may increase the toxicity of many chemotherapies. Medication databases classify doxorubicin coadministration with CYP2D6 or CYP3A4 inhibitors as either a major interaction or contraindication. This study assessed the incidence of toxicity secondary to doxorubicin given with or without CYP enzyme inhibitors in breast cancer patients receiving doxorubicin and cyclophosphamide. This retrospective study included female breast cancer patients treated with doxorubicin and cyclophosphamide (AC). Patients were divided into three arms: no moderate or strong CYP inhibitor interactions, moderate or strong CYP2D6 inhibitor interactions, or moderate or strong CYP3A4 inhibitor interactions. Primary outcomes included incidence of doxorubicin-associated toxicity, unplanned medical visits, chemotherapy treatment delays, and doxorubicin dose reductions. The secondary endpoint was time to toxicity. There were 171 patients included (n = 20 patients in the CYP2D6 inhibitor group and n = 15 in the CYP3A4 inhibitor group). Neither CYP inhibitor group showed a difference in incidence of hepatotoxicity, cardiotoxicity, myelotoxicity, moderate/severe nausea, or treatment delays. Compared to the no CYP inhibitor group, the CYP2D6 inhibitor group experienced a higher incidence of unplanned medical visits (45% vs. 19.4%; p = 0.023) and more frequent doxorubicin dose reductions (30% vs. 7.2%; p = 0.006). The CYP3A4 inhibitor group did not differ from the no CYP inhibitor group for these outcomes. CYP inhibitors, particularly CYP2D6 inhibitors, may affect doxorubicin tolerability, as seen in this study by an increased incidence of unplanned medical visits and doxorubicin dose reductions.

Teachers' social well-being in relation to trust in institutions and attitude towards citizenship

The aim of this study is to explore the levels of Social Well-being of Chilean teachers and its relationship with Trust in Institutions and Attitude towards Citizenship. This is an empirical study, using validated Likert-type scales. Correlation and regression analyses were used to explore the relationships between these variables and to understand how they influence each other. The results indicate significant correlations between teachers' Social Well-being and their Attitude towards Citizenship, as well as their level of Trust in Institutions. In addition, moderate interactions were observed in which Trust in Institutions influenced the relationship between Attitude towards Citizenship and Social Well-being. The results showed lower levels of Social Well-being than other similar studies on teachers. Both Trust in Institutions and Attitude towards Citizenship showed significant positive correlations, although of moderate strength, and somewhat stronger in the Non-Conventional dimension of Attitude towards Citizenship.

Effect of substituents on the 1O2 production and biological activity of (N^N^N)Pt(py) complexes.

Twelve (N^N^N)platinum pyridyl complexes, (N^N^N)Pt(pyF), were synthesised and investigated for their singlet oxygen generation and potential biological activities. They exhibited 1IL and 1MLCT absorption transitions at approximately 325 and 360 nm, identified through TD-DFT calculations. Luminescence was observed only in the L1-derived compounds in solution, with a dual emission with the main contribution of phosphorescence under deaerated conditions. Room temperature phosphorescence was detected in all solid-state cases. Electron-withdrawing substituents at specific positions (R1 and X) and the number of fluorine atoms in R2 were found to enhance the photosensitizing capabilities of these compounds. Biological assessments, including cytotoxicity and photocytotoxicity, were conducted to evaluate their potential as chemotherapeutic agents and photosensitizers. Complexes with chloro substitution in the N^N^N tridentate ligand of the central pyridine ring exhibited promising chemotherapeutic properties. Ancillary pyridine ring substitution became significant under irradiation conditions, with fluoromethylated substituents enhancing cytotoxicity. Complex 2-CF3 was the most efficient singlet oxygen producer and a highly effective photosensitizer. CHF2-substituted complexes also showed improved photosensitizing activity. DNA binding studies indicated moderate interactions with DNA, offering insights into potential biological applications.

Vanadium(V) complexes derived from triphenylphosphonium and hydrazides: cytotoxicity evaluation and interaction with biomolecules.

The development of coordination compounds with antineoplastic therapeutic properties is currently focused on non-covalent interactions with deoxyribonucleic acid (DNA). Additionally, the interaction profiles of these compounds with globular plasma proteins, particularly serum albumin, warrant thorough evaluation. In this study, we report on the interactions between biomolecules and complexes featuring hydrazone-type imine ligands coordinated with vanadium. The potential to enhance the therapeutic efficiency of these compounds through mitochondrial targeting is explored. This targeting is facilitated by the derivatization of ligands with triphenylphosphonium groups. Thus, this work presents the synthesis, characterization, interactions, and cytotoxicity of dioxidovanadium(V) complexes (C1-C5) with a triphenylphosphonium moiety. These VV-species are coordinated to hydrazone-type iminic ligands derived from (3-formyl-4-hydroxybenzyl)triphenylphosphonium chloride ([AH]Cl) and aromatic hydrazides ([H2L1]Cl-[H2L5]Cl). The structures of the five complexes were elucidated through single-crystal X-ray diffraction and vibrational spectroscopies, confirming the presence of dioxidovanadium(V) species in various geometries with degrees of distortion (τ = 0.03-0.50) and highlighting their zwitterionic characteristics. The molecular structural stability of C1-C5 in solution was ascertained using 1H, 19F, 31P, and 51V-nuclear magnetic resonance. Moreover, their interactions with biomolecules were evaluated using diverse spectroscopic methodologies and molecular docking, indicating moderate interactions (Kb ≈ 104 M-1) with calf thymus DNA in the minor groove and with human serum albumin, predominantly in the superficial IB subdomain. Lastly, the cytotoxic potentials of these complexes were assessed in keratinocytes of the HaCaT lineage, revealing that C1-C5 induce a reduction in metabolic activity and cell viability through apoptotic pathways.

Electronic structure and complexation behavior of methyl substituted phosphonate ligands with uranyl nitrate

Quantum chemical calculations were applied to investigate the electronic structures and complexation behaviour of methyl-substituted phosphonic acids with uranyl (VI) nitrate. The Natural Bond Orbital (NBO) analysis indicated that the methyl groups in substituted phosphonic acids exhibit electron-withdrawing properties. Additionally, the methyl groups directly bonded to the phosphoryl P atom prefer a gauche orientation relative to the P=O group in compounds such as MPn, DMMP and DMPn. Weak to moderate H-bonding interactions provided extra stability to Pn, MHPn, MPn and DMPn complexes with U(VI). The ν(P=O) values were red-shifted in all the complexes, implying a moderate weakening of the P=O bond upon complexation. Furthermore, the complexation energy values indicated an increasing complexation tendency in 1:2 complexes, particularly when the methyl groups were introduced. This trend was observed in the sequence Pn → MHPn → MPn and DMHP → DMMP → DMPn.

Morphological effect of MnO2 promoter on iron-based Fischer-Tropsch synthesis catalysts

In this work, flower-like spherical, sea urchin-like and tubular MnO2 are prepared via hydrothermal synthesis and used as promoters of iron-based Fischer-Tropsch synthesis (FTS) catalysts to investigate their morphological effects. It is found that the different morphology of MnO2 exhibits observably distinct promotion functions on iron-based FTS catalysts. Tubular MnO2 contains moderate amount of surface oxygen vacancies accompany with weak Fe-Mn electronical interaction, as a result, tubular MnO2 promotes the formation of long-chain hydrocarbon and olefins, and restrains the generation of CH4. Flower-like spherical MnO2 presents negative roles in the CO conversion and formation of long-chain hydrocarbon, due to its insufficient oxygen vacancies and moderate Fe-Mn electronical interaction. With the most abundance of oxygen vacancies and strongest Fe-Mn interaction, sea urchin-like MnO2 modified catalysts exhibits the highest initial CO conversion, but deactivates rapidly. Besides, the sea urchin-like MnO2 enhances the formation of long-chain paraffins. This work presents new insights of the promotion roles of Mn additive, which is beneficial for the rational design of efficient iron-based FTS catalysts.

Multiple pathogens co-exposure and associated risk factors among cattle reared in a wildlife-livestock interface area in Kenya.

Understanding multi-pathogen infections/exposures in livestock is critical to inform prevention and control measures against infectious diseases. We investigated the co-exposure of foot-and-mouth disease virus (FMDV), Brucella spp., Leptospira spp., and Coxiella burnetii in cattle in three zones stratified by land use change and with different wildlife-livestock interactions in Narok county, Kenya. We also assessed potential risk factors associated with the transmission of these pathogens in cattle. We identified five villages purposively, two each for areas with intensive (zone 1) and moderate wildlife-livestock interactions (zone 2) and one for locations with low wildlife-livestock interactions (zone 3). We sampled 1,170 cattle from 390 herds through a cross-sectional study and tested the serum samples for antibodies against the focal pathogens using enzyme-linked immunosorbent assay (ELISA) kits. A questionnaire was administered to gather epidemiological data on the putative risk factors associated with cattle's exposure to the investigated pathogens. Data were analyzed using the Bayesian hierarchical models with herd number as a random effect to adjust for the within-herd clustering of the various co-exposures among cattle. Overall, 88.0% (95% CI: 85.0-90.5) of the cattle tested positive for at least one of the targeted pathogens, while 41.7% (95% CI: 37.7-45.8) were seropositive to at least two pathogens. FMDV and Brucella spp. had the highest co-exposure at 33.7% (95% CI: 30.9-36.5), followed by FMDV and Leptospira spp. (21.8%, 95% CI: 19.5-24.4), Leptospira spp. and Brucella spp. (8.8%, 95% CI: 7.2-10.6), FMDV and C. burnetii (1.5%, 95% CI: 0.7-2.8), Brucella spp. and C. burnetii (1.0%, 95% CI: 0.3-2.2), and lowest for Leptospira spp. and C. burnetii (0.3%, 95% CI: 0.0-1.2). Cattle with FMDV and Brucella spp., and Brucella spp. and Leptospira spp. co-exposures and those simultaneously exposed to FMDV, Brucella spp. and Leptospira spp. were significantly higher in zone 1 than in zones 2 and 3. However, FMDV and Leptospira spp. co-exposure was higher in zones 1 and 2 than zone 3. We recommend the establishment of a One Health surveillance system in the study area to reduce the morbidity of the targeted zoonotic pathogens in cattle and the risks of transmission to humans.

Computational design of spatially confined triatomic catalysts for nitrogen reduction reaction

The electrocatalytic process of nitrogen reduction reactions (NRR) offers a promising approach towards achieving sustainable ammonia production, acting as an environmentally friendly replacement for the conventional Haber-Bosch method. Density functional theory calculations have been utilized to design and investigate a set of catalysts known as triple-atom catalysts (TACs) for electrochemical NRR, which are supported on graphite-C3N3 nanosheets. Herein, we have systematically evaluated these TACs using stringent screening to assess their catalytic performance. Among the candidates, supported Pt3, Re3, and Ru3 trimers emerged as highly active with decent selectivity, involving a limiting potential range of -0.35~-0.11 V. According to analysis of electronic properties, we determined that high NRR activity stems from the d -π* electron-accepting and -donating mechanism. Significantly, the correlation between chemical activity of TACs and electronic structure was established as a pivotal physical parameter, which has led to the conclusion that we can precisely control the catalytic behavior of transition metal trimer clusters by selecting appropriate metal elements and designing moderate cluster-substrates interactions. In summary, these theoretical studies not only enhance our understanding of how catalytic properties are governed by metal-support interactions, regulating stability, activity, and selectivity, but also offer a useful method for screening and designing novel TACs for NRR.

Insight into the adsorption properties of CO2 and H2 gas on the B12Y12 (Y[dbnd]N, P, As, Sb) nanocages from host-guest interaction perspective

Owing to the huge increase in population and industrial activity over the past century, the natural air environment is becoming increasingly polluted. Therefore, it is essential to monitor and regulate pollution levels. Numerous research efforts have been conducted to create acceptable gas-sensitive materials for continuing monitoring and sounding alarms when dangerous chemical vapors are present at higher than intended levels. In the theoretical analysis of the adsorption properties, density functional theory calculations were utilized for B12Y12 (YN, P, As, Sb) nanocages as gas sensor towards common air pollutants, CO2 and H2 molecules. In this study, the geometrical and electronic properties, highest occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) energy gap, frontier molecular orbital (FMO) analysis were investigated. The shortest H2 and CO2 distances after the adsorption process were for B12N12 with distances less than 2.8 Å and 2.2 Å, respectively, and the adsorption energy when CO2 was adsorbed on the B12N12 surface was less than −26 kJ/mol, indicating that adsorption occurred physically and exorthemically. The Eg of B12N12 is 5.9 eV; therefore, compared to others, this nanocage is the most stable for H2 and CO2 adsorption. In addition, a positive ∇2ρ value and negative H value from the QTAIM analysis indicated the formation of moderate interaction between B12N12 and CO2. Density of states (DOS) and natural bond orbital (NBO) studies were performed to better understand the nanocage adsorption properties, which revealed the presence of physical interactions. Energy decomposition analysis was performed to investigate the stability of gas adsorption onto a nanocage surface. The results showed that ΔEDISP and ΔEELEC were significant factors in determining the adsorption process stability, and the adsorption type was physisorption based on ΔEPOL value for all nanocages. Molecular dynamics (AIMD simulation) analysis revealed changes in the bond lengths and angles during adsorption. This work provides the first theoretical framework for the carbon monoxide and hydrogen adsorption performance of B12Sb12 and B12As12.

The role of oxide supports in constructing plasma-treated gold nanocatalysts for visible light photocatalytic oxidation of CO

Supported Au nanocatalysts are highly attractive plasmonic nanostructures for visible light (VL) photocatalysis due to their significant promise in direct conversion of solar to chemical energy. A promising strategy to prepare high-performance supported plasmonic Au nanocatalysts is treating the catalysts with plasma, where the support holds the key to constructing active Au-support interfaces by interacting with Au nanoparticles. Herein the role of oxide supports in constructing plasma-treated plasmonic Au nanocatalysts for VL photocatalytic oxidation of CO is studied by comparing effect of plasma treatment on typical oxides of TiO2, CeO2 and Al2O3 supported Au nanocatalysts. After O2 plasma treatment, CeO2 supported Au nanocatalyst obtains the highest intrinsic catalytic activity due to its high dispersion of Au nanoparticles induced by strong interaction between CeO2 and Au and strong oxygen activation ability. The O2 plasma treatment enables TiO2 supported Au nanocatalyst to exhibit the largest enhancement in catalytic activity under VL irradiation, which originates from the favorable hot-electron transfer process. This process is not only attributed to the strong surface plasmon resonance of Au nanoparticles and large numbers of Au-TiO2 interfacial sites that result from moderate interaction between TiO2 and Au, but also depends on the low Schottky barrier height at Au-TiO2 interface due to the small work function difference between TiO2 and metallic Au. This investigation deepens the understanding of the role of oxide supports in constructing plasma-treated supported Au nanocatalysts, and can be instructive for the design and optimization of plasmonic Au nanocatalysts for VL photocatalytic reactions.

Understanding synergistic catalysis on Pt–Cu diatomic sites via operando X-ray absorption spectroscopy in sulfur redox reactions

Sulfur redox reactions render lithium–sulfur (Li–S) batteries with an energy density of > 500 ​Wh ​kg−1 but suffer a low practical capacity and fast capacity fade due to sluggish sulfur redox reaction (SRR) kinetics, which lies in the complex reaction process that involves a series of reaction intermediates and proceeds via a cascade reaction. Here, we present a Pt–Cu dual-atom catalyst (Pt/Cu-NG) as an electrocatalyst for sulfur redox reactions. Pt/Cu-NG enabled the rapid conversion of soluble polysulfide intermediates into insoluble Li2S2/Li2S, and consequently, it prevented the accumulation and shuttling of lithium polysulfides, thus outperforming the corresponding single-atom catalysts (SACs) with individual Pt or Cu sites. Operando X-ray absorption spectroscopy and density functional theory calculations revealed that a synergistic effect between the paired Pt and Cu atoms modifies the electronic structure of the Pt site through d-orbital interactions, resulting in an optimal moderate interaction of the metal atom with the different sulfide species. This optimal interaction enhanced charge transfer kinetics and promoted sulfur redox reactions. Our work thus provides important insights on the atomic scale into the synergistic effects operative in dual-atom catalysts and will thus pave the way to electrocatalysts with enhanced efficiency for high-performance Li–S batteries.

High Catalytic Activity of Co-centered 2D Metal Organic Frameworks toward Bifunctional Oxygen Evolution and Reduction Reactions: Rationalized by Spin Polarization Effect.

CoX4 (X = NH, S, and O) motifs have demonstrated their high catalytic activity in the platforms of metal organic frameworks (MOFs), however, the underlying reason is still unrevealed. Herein, we propose monolayers constructed by linking TMNxO4-x motifs (TM = Fe, Co, Ni, Cu) with trioxotriangulenes (TOTs) as suitable models to clarify the structure-property-performance relationship of 2D MOFs for the oxygen evolution/reduction reaction (OER/ORR). The highly robust catalytic activity of CoNxO4-x for both the OER and the ORR has been confirmed, even surpassing that of most previously reported 2D MOFs and SACs. This activity is attributed to the moderate interaction between Co and the key intermediate species, which can be modulated by the coordinating atoms. We reveal spin momentum as a reliable activity descriptor in rationalizing the OER/ORR activity, which can be extended to many other 2D MOFs. The elucidated structure-activity relationship is significant for the development of effective bifunctional OER/ORR electrocatalysts.

Most patients with disorders of gut-brain interaction receive pharmacotherapy with major or moderate drug-gene interactions.

How variations predicted by pharmacogenomic testing to alter drug metabolism and therapeutic response affect outcomes for patients with disorders of gut- brain interaction is unclear. To assess the prevalence of pharmacogenomics-predicted drug-gene interactions and symptom outcomes for patients with disorders of gut-brain interaction. Patients who were treated in our clinical practice for functional dyspepsia/bowel disorder underwent pharmacogenomic testing. The change in symptoms from baseline to 6 months was compared for patients with variations in CYP2D6 and CYP2C19, which metabolize neuromodulators, and SLC6A4, which encodes the sodium- dependent serotonin transporter. At baseline, 79 of 94 participants (84%) had at least one predicted major drug- gene interaction, and all 94 (100%) had at least one predicted moderate interaction. For the 44 participants who completed a survey of their symptoms at 6 months, the mean (SD) irritable bowel syndrome-symptom severity score decreased from 284 (71) at baseline to 231 (95) at 6 months (p < 0.001). Among patients taking selective serotonin reuptake inhibitors, the decrease in symptom severity (p = 0.03) and pain (p = 0.002) scores from baseline to 6 months was greater for patients with a homozygous SLC6A4 long/long genotype (n = 30) (ie, increased serotonin transporter activity) than for patients with homozygous short/short or heterozygous long/short genotypes (n = 64). Symptom outcomes were not affected by CYP2D6 or CYP2C19 variations. The homozygous SLC6A4 long/long genotype confers better symptom resolution for patients with disorders of gut-brain interaction who take selective serotonin reuptake inhibitors than do the homozygous short/short or heterozygous long/short genotypes.

Herbal Supplement Use Among Adolescent and Young Adult Women in a Family Planning Clinic

Study ObjectiveWe aimed to evaluate herbal medicine and supplement use patterns among adolescent and young adult women at a family planning focused clinic. MethodsWe conducted a cross-sectional survey of patients (ages 14-25) at an adolescent Title X clinic. Participants completed an electronic survey that assessed herbal medicine and supplement use, baseline demographics, and current contraceptive method. We evaluated supplement-drug interactions using the Natural Medicine's database interaction checker. Quantitative analyses were performed using chi-squared and independent medians tests. ResultsWe enrolled 99 participants with a median age of 20 (15-24) years. Overall, 42.4% of patients reported ever having used supplements or herbal medicines with 29.9% of patients reporting current supplement or herbal medicine use. Patients with higher education and private insurance were more likely to report a history of and current supplement use (p<0.05). The most common herbal supplements reported were green tea (n=26), cannabidiol (n=17), and cranberry (n=16) with 29.6% of participants reporting use to their general healthcare provider. The most common reasons for use were general health and wellness (29.1%), immune support (23.2%), stress (16.8%), and menstrual irregularities (6.0%). We found 62 moderate risk supplement-drug interactions with 50 interactions attributed to hormonal contraceptive therapies. The most common interactions were via cytochrome P450 enzyme (CYP3A4 or CYP1A2) inhibition, decreased caffeine clearance, and potential hepatotoxicity. ConclusionAdolescent and young adult women frequently reported past and current herbal medicine and supplement use, with high rates of moderate risk supplement-drug interactions. Further research is needed to better elucidate these clinically-relevant supplement-contraception interactions.

Nonagenarians in Hyperpolypharmacy: relationship between the level of drug interactions and sociodemographic, clinical, and functional characteristics

Aim: This research aimed to study the association of drug interactions and sociodemographic, clinical, and functional characteristics in nonagenarians in hyperpolypharmacy. Methods: This was a secondary analysis of an evaluation performed by the Multiprofessional Care for the Oldest-old Project in 2016, with participants identified in hyperpolypharmacy. Results: Results revealed that 69% of 29 participants had at least one major drug interaction, 41% had 10 or more moderate interactions, and 59% had minor interactions. The study revealed significant relationships for major drug interactions with the characteristics of recurrent urinary tract infections, anxiety, and palpitations. The study found near significance for white colour, not good general health and appetite, depression, and impaired cognition. For moderate drug interaction, findings showed a relationship near significance for females, perception of not good general health and appetite, hypertension, diabetes, urinary infection, depression scale change, agitation, pain, fatigue, and a fear of falling. For minor drug interactions, the study revealed significant findings for an association with depression, and apathy or sleepiness. There were findings near significance for an association with white colour, diabetes, agitation, pain, fatigue, and cough. Conclusion: Drug interactions are highly prevalent among nonagenarians in hyperpolypharmacy, with clinical and quality of life impact. Thus, they must be constantly evaluated for the presence of drug interactions at all levels of care, whether in primary care or in specialized care. A study with larger sample size and longitudinal contour is proposed to prove the importance of our observations.

Biodiversity and Constrained Information Dynamics in Ecosystems: A Framework for Living Systems.

The increase in ecosystem biodiversity can be perceived as one of the universal processes converting energy into information across a wide range of living systems. This study delves into the dynamics of living systems, highlighting the distinction between ex post adaptation, typically associated with natural selection, and its proactive counterpart, ex ante adaptability. Through coalescence experiments using synthetic ecosystems, we (i) quantified ecosystem stability, (ii) identified correlations between some biodiversity indexes and the stability, (iii) proposed a mechanism for increasing biodiversity through moderate inter-ecosystem interactions, and (iv) inferred that the information carrier of ecosystems is species composition, or merged genomic information. Additionally, it was suggested that (v) changes in ecosystems are constrained to a low-dimensional state space, with three distinct alteration trajectories-fluctuations, rapid environmental responses, and long-term changes-converging into this state space in common. These findings suggest that daily fluctuations may predict broader ecosystem changes. Our experimental insights, coupled with an exploration of living systems' information dynamics from an ecosystem perspective, enhance our predictive capabilities for natural ecosystem behavior, providing a universal framework for understanding a broad spectrum of living systems.

Synthetic dimethoxyxanthones bind similarly to human serum albumin compared with highly oxygenated xanthones

Spectroscopic studies were carried out for the interaction of the bioactive compounds 2,3-dimethoxyxanthone (1) and 3,4-dimethoxyxanthone (2) with human serum albumin (HSA). The UV absorption, steady-state, and time-resolved fluorescence spectroscopy studies showed that 1 and 2 interact with HSA through a ground-state association. The decrease in the Stern-Volmer constant (KSV) values with increasing temperature, and the bimolecular quenching rate constant (kq) values in the order of 1012 M−1s−1 indicated a static fluorescence quenching mechanism, corroborating with time-resolved fluorescence decays. The association constant (Ka) values in the order of 104 M−1 indicated a moderate interaction between these xanthones and HSA. Circular dichroism experiments showed weak perturbation on the secondary structure of albumin after the interaction with 1 and 2. Thermodynamic parameters suggested that the binding is entropically (for HSA:1, ΔS° 0.012 ± 0.003 and for HSA:2 0.008 ± 0.002 J/molK) and enthalpically (for HSA:1, ΔH° -24.0 ± 0.99 and for HSA:2 -25.6 ± 0.67 kJ/mol) controlled, with a Gibbs free energy change (ΔG°) close to -28.0 kJ/mol in both cases. Competitive drug-displacement and molecular docking results showed that 1 and 2 could interact not only with subdomain IIA, where Trp-214 residue can be found, but also with subdomains IIIA and IB. Hydrogen bonding, electrostatic, and hydrophobic interactions were detected as the main binding forces to stabilize the association HSA:1 and HSA:2. Overall, the dimethoxyxanthones have similar binding affinity compared with highly oxygenated xanthones, e.g., mangiferin, gentiacaulein, and norswertianin.