Huperzine A (HupA), an alkaloid found in the club moss Huperzia Serrata, has been in use for centuries in Chinese traditional medicine to treat dementia owing to its ability to inhibit the cholinergic enzyme acetylcholinesterase (AChE), thus acting as an acetylcholinesterase inhibitor (AChEI). An imbalance of metal ions in the brain is linked to Alzheimer’s disease (AD) pathology. Transferrin (Tf) is a crucial player in iron homeostasis, thus highlighting its significance in AD. This study explores the plausible binding of HupA with Tf using molecular docking, molecular dynamics (MD) simulation, and free energy landscape (FEL) analyses. The docking results show that HupA binds to the functionally active region of Tf by forming three hydrogen bonds with Thr392, Glu394, and Ser688 and several hydrophobic interactions. The MD simulation analyses show that HupA binding is stable with Tf, causing minimal changes to the protein conformation. Moreover, principal component analysis (PCA) and FEL also depict the stable binding of HupA with Tf without any significant fluctuations. Further, fluorescence-based binding suggested excellent binding affinity of HupA with Tf affirming in silico observations. Isothermal titration calorimetry (ITC) advocated the spontaneous binding of HupA with Tf. This study provides an insight into the binding mechanism of HupA with Tf, and overall, the results show that HupA, after required experimentations, can be a better therapeutic agent for treating AD while targeting Tf.

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The treatment of parasitic diseases is multifaceted. The control methods require a complex interplay involving experts in public health, government policies, education, and medical sciences. Several strategies used in the treatment of parasitic diseases are considered and they are based on the availability, effectiveness, affordability, and acceptability of the used drug. Other measures include effective elimination of vector, and animal reservoirs. Interestingly, new strategies and approaches for the treatment of parasitic diseases involve nanomedical encapsulation of drugs and active compounds. Furthermore, genome, cells, and signal pathways targeting have been used for preventing and treating parasitic diseases. These approaches are used for diagnosis, and treatments of disease and to gain increased understanding of underlying disease mechanisms. Phytocompounds such as flavonoids and others are used in nanotherapeutics for treating parasitic diseases as they prevent oxidation of a liable substrate in a system, among other beneficial properties. Therefore, the present review highlights the use of several phytocompounds in nanotherapeutics to treat diseases caused by parasites.

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