ABSTRACT We report the bioavailability analysis for six secondary metabolites with antiviral, antioxidant and antitumor activity reported, from Curatella amaricana L. Additionally, the molecular similarity analysis of each metabolite is presented and compared with Lopinavir, Ritonavir, Darunavir, Cobicistat and Nelfinavir, which actually are in the third phase for the production of a new vaccine for SARS-Cov2. The mode of interaction through molecular docking between each structure and the zone of action for protease type 3-chymotrypsin (3CLpro) also is presented. The molecular geometry for structures were optimized at semiempirical PM6 level. The bioavailability and molecular docking calculations were performed using the algorithms incorporated in chemoinformatic servers and AutoDock Vina. The results show that the structures studied lead a moderated permeability through the cell membrane, by complying with Lipinski’s “rule of 5”. Molecular similarity was evaluated by averaging geometric parameters (3D-Shape) and electrostatic potential (ESP). The results show that the most secondary metabolites would have a similar mode of action as the Lopinavir, with average similarity between 0.65 and 0.73. This last idea is reinforced by the results for molecular docking with the 3CLpro active site, highlighting the interaction of the molecules studied with the amino acid residues: His-41, Phe-140, Gly-143, Ser-144, Cys-145, His-163, Glu-166 and His-172, with an range interaction-free energy between -7.2 kcal/mol and -9.2 Kcal/mol, highlighting Quercetin 3-O-Alpha-L-rhamnoside with improve affinity energy than Lopinavir.

Resumo A região organizadora nucléica de oito espécies de Aloe foi analisada em metáfases somáticas e núcleos interfásicos. Todas as espécies apresentaram um número uniforme de 2n = 14, com oito cromossomos grandes e seis pequenos. Satélites foram observados no braço longo de um ou dois pares de cromossomos grandes e/ou no braço curto de um dos pares pequenos. As regiões organizadoras del nucléolo coradas com prata estavam localizadas na região subtelomérica do braço longo de um ou dois pares dos cromossomos grandes, exceto en Aloe dichotoma e Aloe maculata, em que os AgNORs estavan localizados em um braço curto de um de seus cromossomos pequenos. Na maioria das espécies estudadas, o número ativo de AgNOR era quatro. No entanto, esse número muda de um para oito. Para todas as espécies, o número de nucléolos na interfase pode ser um ou dois, enquanto, em Aloe excelsa, esse número pode estar mudando de um a oito. Polimorfismo de AgNORs ativos e o número de nucléolos em interfase foram revelados, exceto Aloe petricola, cujos AgNORs ativos estavam localizados apenas nas regiões subteloméricas no braço longo um dos cromossomos L2, bem como no par L4, concordando com o número máximo (três) de nucléolos em interfase.

Abstract Nucleolar organizing region of eight species of Aloe was analyzed in somatic metaphases and interphase nuclei. All species showed a uniform 2n=14, with eight large chromosomes and six small chromosomes. Satellites were observed on the long arm of one or two pairs of large chromosomes and/or on the short arm of one of the small pairs. The silver-stained nucleolus organizing regions were located on the subtelomeric region of the long arm of one or two pairs of large chromosomes, except for Aloe dichotoma and Aloe maculata, which the AgNORs were located at a short arm of one of their small chromosomes. In most studied species, the active AgNOR number was four. However, this number changing from one to eight. For all species, the interphase number of nucleoli can be one or two, while, in Aloe excelsa, this number can be changing from one to eight. Polymorphism of active AgNORs and the number of interphase nucleoli were revealed, except for Aloe petricola, which active AgNORs were located only in the subtelomeric regions at the long arm of one of the L2 chromosomes, as well as in the L4 pair, which is agrément with the maximum number (three) of interphase nucleoli.