Human serum albumin (HSA) is the most abundant protein in plasma synthesized by the liver and the main modulator of fluid distribution between body compartments. It has an amazing capacity to bind with multiple ligands, offering a store and transporter for various endogenous and exogenous compounds. Huperzine A (HpzA) is a natural sesquiterpene alkaloid found in Huperzia serrata and used in various neurological conditions, including Alzheimer’s disease (AD). This study elucidated the binding of HpzA with HSA using advanced computational approaches such as molecular docking and molecular dynamic (MD) simulation followed by fluorescence-based binding assays. The molecular docking result showed plausible interaction between HpzA and HSA. The MD simulation and principal component analysis (PCA) results supported the stable interactions of the protein–ligand complex. The fluorescence assay further validated the in silico study, revealing significant binding affinity between HpzA and HSA. This study advocated that HpzA acts as a latent HSA binding partner, which may be investigated further in AD therapy in experimental settings.
Neurodegenerative
complexities, such as dementia, Alzheimer’s
disease (AD), and so forth, have been a crucial health concern for
ages. Transferrin (Tf) is a chief target to explore in AD management.
Fluoxetine (FXT) presents itself as a potent anti-AD drug-like compound
and has been explored against several diseases based on the drug repurposing
readings. The present study delineates the binding of FXT to Tf employing
structure-based docking, molecular dynamics (MD) simulations, and
principal component analysis (PCA). Docking results showed the binding
of FXT with Tf with an appreciable binding affinity, making various
close interactions. MD simulation of FXT with Tf for 100 ns suggested
their stable binding without any significant structural alteration.
Furthermore, fluorescence-based binding revealed a significant interaction
between FXT and Tf. FXT binds to Tf with a binding constant of 5.5
× 105 M–1. Isothermal titration
calorimetry (ITC) advocated the binding of FXT to Tf as spontaneous
in nature, affirming earlier observations. This work indicated plausible
interactions between FXT and Tf, which are worth considering for further
studies in the clinical management of neurological disorders, including
AD.
Previous studies have shown that resilience could play an important role in enhancing the quality of life in women with breast cancer; however, the mediating role of self-care behaviors have not been studied. This study aims to explore the mediating role of self-care behaviors in the relationship between resilience and quality of life in breast cancer patients. A sample of 195 women with breast cancer (aged from 21 to 60 years; M = 45.32 ± 8.2) from three hospitals in Tehran, Iran completed online questionnaires measuring resilience, self-care and quality of life. The results of structural equation modeling showed that resilience (β = 0.546, p < .01) and self-care behaviors (β = 0.621, p < .01) positively predicted the quality of life in breast cancer patients. The bootstrapping analysis showed that self-care behaviors acted as a partial mediator between resilience and quality of life. The present study brings to light an underlying mechanism of the relationship between resilience and quality of life via the mediating variable of self-care behaviors for patients with breast cancer.
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