Virtual Screening in Pharmacokinetics, Bioactivity, and Toxicity of the Amburana cearensis Secondary Metabolites
Matheus Nunes da Rocha, Emmanuel Silva Marinho, Márcia Machado Marinho, Hélcio Silva dos Santos, T Halgren, Merck, F Koehn, G Carter, D Baker, M Chu, U Oza, V Rajgarhia, A Atanasov, S Zotchev, V Dirsch, C Supuran, M Sandoval, N Okuhama, X Zhang, L Condezo, J Lao, F Angeles, R Musah, P Bobrowski, M Miller, D Gentile, V Patamia, A Scala, M Sciortino, A Piperno, A Rescifina, L Leal, M Matos, F Matos, R Ribeiro, F Ferreira, G Viana, L Leal, M Nechio, E Silveira, K Canuto, J Fontenele, R Ribeiro, G Viana, J Silva, R Ferreira, E Pereira, S Braga-De-Souza, M Almeida, C Santos, A Butt, E Caiazzo, R Capasso, V Silva, S Da; Costa, Amburana, K Canuto, E Silveira, L Leal, K Canuto, K Costa, H Nobre-Jnior, S Vasconcelos, E Silveira, M Ferreira, J Fontenele, G Andrade, G Viana, J Almeida, A Guimares, J Siqueira, M Santos, J V; Lima, X Nunes, L Quintans, K Canuto, E Silveira, A Bezerra, M Oliveira, G Moura, J Da Cruz, R Lima, E Santos, J Andrade, M Alencar, V Landim, H Coutinho, A Uchoa, C Maia-Silva, C Silva, M Hrncir, R Queiroz, V Imperatriz-Fonseca, C Ferraz, S Tintino, A Teixeira, P Bandeira, H Santos, B Cruz, C Nogueira
Abstract
Bioprospecting has contributed to the work of pharmaceutical chemists in the development and commercial disposal of new drugs. Currently, the pharmaceutical industry has emphasized drugs produced from bioactive compounds extracted from natural sources, based on popular medicine discussed in the literature, such as secondary metabolites isolated from the stem bark and seeds of the Amburana cearensis, rich in coumarin derivatives, flavonoids, and phenolic acids and is popularly used in the treatment of respiratory diseases and with anti-inflammatory and antioxidant bioactivity. This review is a study of the structure/activity and structure/property (SAR/SPA) relationship with the physicochemical properties calculated by the algorithms of the MarvinSketch software for the secondary metabolites of A. cearensis, as well as their correlation with in silico test values the SwissADME and admetSAR 2.0 servers and in vitro and in vivo models of the dataset from the PreADMET, GUSAR Online and PASS Online servers. The results showed that substances derived from coumarin, flavonoids, and phenolic acids have attributes of good permeability and low efflux, which favor their oral bioavailability, since phenolic heterosides, amburoside analogs, and biflavonoids are effective in local action as subcutaneous application, constituting promising antimicrobial, anti-inflammatory and antioxidant therapeutic actions in their proper administration routes.