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Prediction of properties of some drugs used in the treatment of bipolar disorder via various Zagreb indices
Abstract Predicting physicochemical properties of chemical compounds in a cost-effective and non-experimental manner is of great importance. This is often achieved using topological indices derived from graph theory. Topological index is the numerical value obtained from the structural property of the graph obtained by modeling the chemical structure with graph theory. Bipolar disorder is a mental health condition characterized by mood swings, including manic/hypomanic and depressive episodes. In this study, various Zagreb topological indices based on vertex degree, edge degree, and eccentricity are calculated for graphs of drugs used in the treatment of bipolar disorder. Furthermore, QSPR (quantitative structure property relationship) models are developed to predict the boiling point, enthalpy of vaporization, flash point, molar refractivity and polarizability of these drugs. This study determines the version of the Zagreb indices that best predict the physicochemical properties of bipolar drugs and the corresponding model. The findings demonstrate the potential of using mathematical descriptors in designing and evaluating pharmaceutical compounds.
Organ formation in early human embryos captured in spatial cell atlas
How AI is revealing the secret lives of animals from hummingbirds to pumas
Exploring biohydrogen producing potential of Arctic ice and water through metagenomics and dark fermentation kinetics
Bones of Iron Age skeleton were whittled into tools
CFD-driven optimization and experimental validation of venturi-based thrombectomy devices in a circle of willis
Abstract The geometry of the Circle of Willis poses major challenges for mechanical thrombectomy, where device navigability and effective thrombus removal determine treatment success. This study investigated the performance of venturi-inspired aspiration thrombectomy devices in a simplified cerebral artery segment representative of the middle cerebral artery (MCA), a frequent site of occlusion. Five designs (30°, 45°, 60° venturi, 7/11° taper, and cylindrical control) were assessed using a combined computational–experimental framework. On the computational side, unsteady Reynolds-averaged Navier–Stokes (URANS) simulations were performed in ANSYS Fluent 19.2 with k–ε turbulence closure. Blood–clot interactions were modeled using a Volume of Fluid (VOF) multiphase formulation with Carreau–Yasuda non-Newtonian rheology. In vitro, stereolithography-fabricated prototypes were tested with porcine thrombi in silicone arterial phantoms. CFD predicted extraction times of 2.12 s for the control and 1.64 s for the 45° venturi, with efficiency plateauing beyond 45°. Experimental results confirmed this trend, showing the 45° design as optimal and all venturi devices outperforming the control. Fragmentation analysis revealed a trade-off, with the 60° venturi producing more than twice the fragments of the 30°. These findings demonstrate that venturi taper geometry critically influences aspiration efficiency and fragmentation and establish CFD–experiment integration as a foundation for optimizing next-generation thrombectomy devices.
Why people should work together to shape the economy
Analysis of an SIR model: preventive measures, bounded multiplicative random perturbations and optimal control strategies
Author Correction: Metabolic factors are associated with a higher risk of conventional adenoma in males during surveillance colonoscopy: findings from a South Australian cohort
Surrounding rock stability and engineering practice of the 52607 working face approaching a fault-protected coal pillar
A novel fermatean fuzzy Z-number FRANK-WASPAS model for evaluating AI-powered narrative intelligence systems
Plasticity and language in the anaesthetized human hippocampus
In the field — and in the lab — sometimes the simplest tool is best
Mycorrhizal and bacterial inoculants enhance photosynthesis, water relations, and leaf thermal regulation in Vigna Radiata L. under soilless substrate culture
Knowledge and attitude toward chronic kidney disease prevention and associated factors among diabetic patients in Bahir Dar city, northwest Ethiopia
Spatiotemporal epidemiology of livestock anthrax in Kazakhstan and analysis of potential contributing factors from 2015 to 2024
Pollinators support the nutrition and income of vulnerable communities
Abstract Biodiversity loss threatens human health and welfare through the degradation of ecosystem services like pollination 1–3 . However, without clear mechanistic links between ecosystems and people, these services can remain abstract and intangible. Consequently, it is challenging to predict the effects of environmental degradation on human welfare or to identify effective ecological interventions that improve human lives. Here we record individual-level diets, crop yields, farming income and crop–pollinator interactions in replicate smallholder communities in Nepal to quantify the links among insect pollinators, crop plants and nutrient intake and income of individual families. Insect pollinators were directly responsible for 44% of people’s farming income and more than 20% of their vitamin A, folate and vitamin E intake. We show how declines in local pollinator species are anticipated to exacerbate rates of poverty and micronutrient deficiency in vulnerable communities such as the ones studied here. However, our results demonstrate that management of local pollination services can improve human nutrition and household income. Indeed, abundant pollinators like native honeybees, bumblebees and hoverflies are the most important for sustaining and enhancing nutrient flows. Applied more widely, this approach of linking biodiversity to human health and livelihoods could reveal sustainable new pathways for improving the lives of millions of smallholders worldwide.