Statistics show alarming numbers of infected and killed in the world, caused by the Covid-19 pandemic, which still doesn't have a specific treatment and effective in combating all efforts to seek treatments and medications against this disease. Natural products are of relevant interest in the search for new drugs. Thus, Buriti oil (Mauritia flexuosa L.) is a natural product extracted from the fruit of the palm and is quite common in the legal Amazon region, Brazil. In the present work, the anti-Covid-19 biological activity of some constituents of Buriti oil was investigated using in silico methods of Molecular Docking and Molecular Dynamics Simulations. The main results of Molecular Docking revealed favorable interaction energies in the formation of the 2GTB peptidase complex (main peptidase of SARS-CoV) with the 13-cis-b-carotene ligands (DG bind ¼ À10.23Kcal mol À1 ), 9-cis -b-carotene (DG bind ¼ À9.82Kcal mol À1 ), and a-carotene (DG bind ¼ À8.34Kcal mol À1 ). Molecular Dynamics simulations demonstrated considerable interaction for these ligands with emphasis on a-carotene. Such theoretical results encourage and enable a direction for experimental studies in vitro and in vivo, essential in the development of new drugs with enzymatic inhibitory action for Covid-19.
The cerrado region from Maranhão State introduce an optimum floristic potential necessary for the implementation of meliponiculture. The tiúba honeys quality´s arising from the municipalities of Jenipapo dos Vieiras, Fernando Falcão, Barra do Corda and Riachão have been evaluated through the analysis of total coliforms, thermotolerant coliforms, insoluble solids and ashes. The time that tiúba honey has to be consumed was estimated to be 120 days, through of the physical-chemicals parameters of umidity, diastasic activity, hydroxymethylfurfural, pH, acidity, reducing sugars, apparent sucrose and through VillasBôas and Malaspina`s purpose in agreement with brazilian legislation for Apis mellifera honeys, considering the absence of a legislation for the meliponini honeys (stingless bees).
In this work, the efficient removal of Remazol Turquoise textile dye onto water hyacinth (Eichhornia crassipes) from aqueous solutions was investigated by batch method. The water hyacinth was collected, washed, dried, crushed and treated with a 0.25 mol L -1 HNO3, at 50 °C and by 24 h. Parameters such as pHpzc, pH effect, contact time and temperature were considered. The kinetic and adsorption data were analyzed by using the Lagergren, Ho, Zeldowitsch (Elovich), and Weber-Morris models, and Langmuir, Freundlich, Tempkin, Redlich-Peterson, Sips and multilayers isotherm models, respectively. The best fitting modeling were Ho (50 mg L -1 ), Elovich (1000 mg L -1 ) and Sips. The thermodynamic parameters (ΔHads, ΔSads and ΔGads) and desorption tests showed that adsorption mechanism is dependent on several adsorbate/surface interactions.
The disease outbreak caused by SARS-CoV-2 continues to rise worldwide, even in countries which have considered it controlled. As new cases appear daily, infecting millions of people and causing thousands of deaths, the current in silico study aims to investigate the imidazolic alkaloids of the species Pilocarpus microphyllus (Jaborandi) as a potential inhibitory activity against the M pro protease from SARS-CoV-2, since it plays a fundamental role in the processing of polyproteins that are translated from viral RNA. Jaborandi is distributed in some Brazilian biomes, being easily identified, yet little researched, with proven anti-inflammatory, contraceptive, anti-diabetic and gastroprotective activities. In this work, DFT calculation of thermodynamic properties, electrostatic potential surface, frontier molecular orbitals and descriptors of chemical reactivity of imidazolic alkaloids were associated with the use of molecular docking techniques, molecular dynamics and ADMET predictions. One can verify a good reactivity chemistry and energetic stability of epiisopiloturine, epiisopilosine, isopilosine and e pilosine with some residues of amino acids present in the active site of the main protease of COVID-19. In this sense, the results point out to the imidazolic alkaloids of Jaborandi as promising targets for in vitro and in vivo tests, as possible candidates for inhibitors of the enzyme M pro .
Chagas disease is a neglected tropical disease caused by the protozoan Trypanosoma cruzi. Currently only the drugs benznidazole and nifurtimox are used in the treatment of the disease. However, in addition to adverse effects, these drugs have reduced effectiveness, especially for chronic cases of the disease. A viable alternative is the investigation of new drugs from natural products. Catharanthus roseus is a common plant in tropical regions and has more than 130 terpenoids of relevant scientific interest. The present work aimed to investigate natural products in the prospect of new antichagasics drugs. In silico molecular docking were performed for 21 alkaloids derived from Catharanthus roseus in the active site of cruzain, the main cysteine protease of Trypanosoma cruzi. The main results demonstrated the formation of enzyme complexes of considerable stability for the compounds strictosidine (ΔG = -11.23 Kcal.mol-1), ajmalicine (ΔG = -9.59 Kcal.mol-1) and serpentine (ΔG = - 9.28 Kcal.mol-1). These results demonstrated a good enzyme inhibitory activity of cruzain. ADMET and PASS predictions showed promising results for absorption rates and bioavailability. Therefore, the investigated molecules were considered promising in the prospect of new anti-chagasic drugs.
Table S1. Thermodynamic properties of alkaloids of the genus Pilocarpus spp. in increasing order of energy determined by the theoretical models B3LYP/6-31++G(d, p) and B3LYP/6-311++ G(d, p). Alkaloids Model B3LYP/ Energy x 10 5 ( kcal mol -1 ) HF a ΔT b ΔH c ΔG d EPR
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