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In Silico Analysis of Metabolites from Peruvian Native Plants as Potential Therapeutics against Alzheimer’s Disease
Authors:Luis Daniel Goyzueta-Mamani  Haruna Luz Barazorda-Ccahuana  Miguel Angel Chvez-Fumagalli  Karla Lucia F Alvarez  Jorge Alberto Aguilar-Pineda  Karin Jannet Vera-Lopez  Christian Lacks Lino Cardenas
Institution:1.Laboratory of Genomics and Neurovascular Diseases, Universidad Católica de Santa María, Urb. San José s/n—Umacollo, Arequipa 04000, Peru; (M.A.C.-F.); (K.L.F.A.); (J.A.A.-P.); (K.J.V.-L.);2.Vicerrectorado de Investigación, Universidad Católica de Santa María, Urb. San José s/n—Umacollo, Arequipa 04000, Peru;3.Cardiovascular Research Center, Massachusetts General Hospital, Boston, MA 02114, USA
Abstract:Background: Despite research on the molecular bases of Alzheimer’s disease (AD), effective therapies against its progression are still needed. Recent studies have shown direct links between AD progression and neurovascular dysfunction, highlighting it as a potential target for new therapeutics development. In this work, we screened and evaluated the inhibitory effect of natural compounds from native Peruvian plants against tau protein, amyloid beta, and angiotensin II type 1 receptor (AT1R) pathologic AD markers. Methods: We applied in silico analysis, such as virtual screening, molecular docking, molecular dynamics simulation (MD), and MM/GBSA estimation, to identify metabolites from Peruvian plants with inhibitory properties, and compared them to nicotinamide, telmisartan, and grapeseed extract drugs in clinical trials. Results: Our results demonstrated the increased bioactivity of three plants’ metabolites against tau protein, amyloid beta, and AT1R. The MD simulations indicated the stability of the AT1R:floribundic acid, amyloid beta:rutin, and tau:brassicasterol systems. A polypharmaceutical potential was observed for rutin due to its high affinity to AT1R, amyloid beta, and tau. The metabolite floribundic acid showed bioactivity against the AT1R and tau, and the metabolite brassicasterol showed bioactivity against the amyloid beta and tau. Conclusions: This study has identified molecules from native Peruvian plants that have the potential to bind three pathologic markers of AD.
Keywords:in silico  Peruvian native plants  Alzheimer’  s disease  polypharmacology  floribundic acid  rutin  brassicasterol  Peru
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