Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach

(1) Background: The COVID-19 pandemic lacks treatments; for this reason, the search for potential compounds against therapeutic targets is still necessary. Bioinformatics tools have allowed the rapid in silico screening of possible new metabolite candidates from natural resources or repurposing known ones. Thus, in this work, we aimed to select phytochemical candidates from Peruvian plants with antiviral potential against three therapeutical targets of SARS-CoV-2. (2) Methods: We applied in silico technics, such as virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA estimation. (3) Results: Rutin, a compound present in Peruvian native plants, showed affinity against three targets of SARS-CoV-2. The molecular dynamics simulation demonstrated the high stability of receptor–ligand systems during the time of the simulation. Our results showed that the Mpro-Rutin system exhibited higher binding free energy than PLpro-Rutin and N-Rutin systems through MM/GBSA analysis. (4) Conclusions: Our study provides insight on natural metabolites from Peruvian plants with therapeutical potential. We found Rutin as a potential candidate with multiple pharmacological properties against SARS-CoV-2.     

In Silico Analysis of Metabolites from Peruvian Native Plants as Potential Therapeutics against Alzheimer’s Disease

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.     

PMR Assay of Essential Oils: V. Assay of Benzyl Benzoate and Benzyl Cinnamate in Balsams

An accurate, simple and precise PMR procedure has been developed for the quantitation of benzyl benzoate (I) and benzyl cinnamate (II) as pure drugs and in Peru and Tolu balsams. The average recovery of pure I and II in standard mixtures using ethyl benzoate (III) as the internal standard was 100.2± 0.38% w/w and 100.0± 0.34 34% w/w respectively. The results of the assay using standard synthetic mixtures containing both I and II proved to be reproducible and gave a mean of 100.0 ± 0.54 w/w for I and 100.0 ± 0.62 w/w for II. Applying the same method for the determination of I and II in balsams, an average vlaue of 44.7% w/w was obtained for I and 4.4% w/w for II in Peru balsam. The corresponding average values for Tolu balsam were 11.6 w/w and 14.3% w/w. Moreover the method provides means for the ratio determination of I and II and the identification of the balsams.