Browsing by Author "Melo, Eduardo Borges de"
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- Bioactive compounds as potential angiotensin-converting enzyme II inhibitors against COVID-19: a scoping reviewPublication . Matos, Pedro Henrique de; Silva, Thalita Prates da; Mansano, Amanda Benites; Gancedo, Naiara Cássia; Tonin, Fernanda; Pelloso, Fernando Castilho; Petruco, Marcus Vinicius; Melo, Eduardo Borges de; Fernandez-Llimos, Fernando; Sanches, Andreia Cristina Conegero; Mello, João Carlos Palazzo de; Chierrito, Danielly; Araújo, Daniela Cristina de MedeirosObjective and design: The current study aimed to summarize the evidence of compounds contained in plant species with the ability to block the angiotensin-converting enzyme 2 (ACE-II), through a scoping review. Methods: PubMed and Scopus electronic databases were used for the systematic search and a manual search was performed RESULTS: Studies included were characterized as in silico. Among the 200 studies retrieved, 139 studies were listed after the exclusion of duplicates, and 74 were included for the full read. Among them, 32 studies were considered eligible for the qualitative synthesis. The most evaluated class of secondary metabolites was flavonoids with quercetin and curcumin as most actives substances and terpenes (isothymol, limonin, curcumenol, anabsinthin, and artemisinin). Other classes also evaluated were alkaloid, saponin, quinone, substances found in essential oils, and primary metabolites such as the aminoacid L-tyrosine and the lipidic compound 2-monolinolenin. Conclusion: This review suggests the most active substance from each class of metabolites, which presented the strongest affinity to the ACE-II receptor, which contributes as a basis for choosing compounds and directing further experimental and clinical investigation on the applications these compounds in biotechnological and health processes as in COVID-19 pandemic.
- Naringenin-4'-glucuronide as a new drug candidate against the COVID-19 Omicron variant: a study based on molecular docking, molecular dynamics, MM/PBSA and MM/GBSAPublication . Cobre, Alexandre de Fátima; Neto, Moisés Maia; Melo, Eduardo Borges de; Fachi, Mariana Millan; Ferreira, Luana Mota; Tonin, Fernanda; Pontarolo, RobertoThis study aimed to identify natural bioactive compounds (NBCs) as potential inhibitors of the spike (S1) receptor binding domain (RBD) of the COVID-19 Omicron variant using computer simulations (in silico). NBCs with previously proven biological in vitro activity were obtained from the ZINC database and analyzed through virtual screening, molecular docking, molecular dynamics (MD), molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA), and molecular mechanics/generalized Born surface area (MM/GBSA). Remdesivir was used as a reference drug in docking and MD calculations. A total of 170,906 compounds were analyzed. Molecular docking screening revealed the top four NBCs with a high affinity with the spike (affinity energy <-7 kcal/mol) to be ZINC000045789238, ZINC000004098448, ZINC000008662732, and ZINC000003995616. In the MD analysis, the four ligands formed a complex with the highest dynamic equilibrium S1 (mean RMSD <0.3 nm), lowest fluctuation of the complex amino acid residues (RMSF <1.3), and solvent accessibility stability. However, the ZINC000045789238-spike complex (naringenin-4'-O glucuronide) was the only one that simultaneously had minus signal (-) MM/PBSA and MM/GBSA binding free energy values (-3.74 kcal/mol and -15.65 kcal/mol, respectively), indicating favorable binding. This ligand (naringenin-4'-O glucuronide) was also the one that produced the highest number of hydrogen bonds in the entire dynamic period (average = 4601 bonds per nanosecond). Six mutant amino acid residues formed these hydrogen bonds from the RBD region of S1 in the Omicron variant: Asn417, Ser494, Ser496, Arg403, Arg408, and His505. Naringenin-4'-O-glucuronide showed promising results as a potential drug candidate against COVID-19. In vitro, and preclinical studies are needed to confirm these findings.