Dataset Information

Constituents of buriti oil (Mauritia flexuosa L.) like inhibitors of the SARS-Coronavirus main peptidase: an investigation by docking and molecular dynamics.

ABSTRACT: 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-?-carotene ligands (?Gbind = -10.23Kcal mol-1), 9-cis -?-carotene (?Gbind = -9.82Kcal mol-1), and ?-carotene (?Gbind = -8.34Kcal mol-1). Molecular Dynamics simulations demonstrated considerable interaction for these ligands with emphasis on ?-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.Communicated by Ramaswamy H. Sarma.

SUBMITTER: Costa AN

PROVIDER: S-EPMC7332871 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Constituents of buriti oil (<i>Mauritia flexuosa</i> L.) like inhibitors of the SARS-Coronavirus main peptidase: an investigation by docking and molecular dynamics.

Costa Allan N AN de Sá Ézio R A ÉRA Bezerra Roosevelt D S RDS Souza Janilson L JL Lima Francisco das C A FDCA

Journal of biomolecular structure & dynamics 20200622 13

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 (<i>Mauritia flexuosa L.</i>) 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, th ...[more]

PMID: 32567501

Similar Datasets

Project description:Human beings are actively exposed to ultraviolet (UV) radiation, which is associated with skin cancer. This has encouraged the continuous search for more effective and safer photoprotective formulations. Along with the application of traditional organic sunscreens, there is a growing interest in "green products" containing natural compounds such as plant extracts and oils. This trend is combined with the use of nanotechnology as a tool for optimizing the vehicles of such compounds. Nanoemulsions (NEs) are suitable for the encapsulation of natural compounds, which improves topical treatment. Therefore, we have developed oil-in-water (O/W) nanoemulsions containing 3% buriti oil (BO), incorporated in a 10% vegetal extract of Aloe vera (AV) by means of ultrasonic processing to improve the chemical characteristics of this component and, consequently, its efficacy and safety in pharmaceutical and cosmetic formulations. The composition of the formulation was initially defined in a preliminary study on surfactants where the concentrations of Tween® 80 and Span® 20 were evaluated in relation to particle size and the polydispersity index (PDI). The nanoemulsion was prepared and then chemical sunscreens were incorporated with the aim of developing a sunscreen nanoemulsion called NE-A19. This nanoemulsion was found to be the best formulation due to its stability, droplet size (146.80 ± 2.74), and PDI (0.302 ± 0.088), with a monomodal size distribution. The stability was evaluated over 90 days and showed a low growth in particle size at the end of the study. NE-A19 exhibited good viscosity and organoleptic properties, in addition to an occlusion factor indicating an interesting and higher water holding capacity when compared with a NE without AV (p < 0.05). The in vitro efficacy and safety studies of NE-19A were promising. Its average in vitro sun protection factor value was 49, with a critical wavelength (λc) of 369.7 nm, satisfactory UVA protection, and a UVA/UVB ratio of 0.40, indicating broad spectrum protection against UVA and UVB radiation. Furthermore, NE-19A displayed a good safety profile in dermal keratinocytes. It can be concluded that NE-19A is a promising formulation for carrying natural products, such as buriti oil and AV, associated with synthetic filters in lower concentrations.

Project description:BackgroundFruit consumption is currently considered beyond the nutritional aspects because of the important roles in disease prevention and benefits to health. The objective of this study was to characterize the chemical profile and evaluate the antioxidant and antimicrobial properties of different fractions obtained from fruit pulps of Mauritia flexuosa (MFFs).MethodsInitially, chloroform, ethyl acetate and ethanol fractions were obtained from the pulps. Quantifications of total phenols and flavonoids were performed using the methods of Folin-Ciocalteu and complexation with aluminum chloride, respectively. Standard samples were used to identify and quantify phenolic acids and flavonoids using high-performance liquid chromatography with a diode-array detector (HPLC-DAD). The antioxidant capacity of the fractions was verified by sequestration of the free radical 2,2'-azino-bis (3-ethylbenzothiazoline-6-sulphonic acid (ABTS) and iron chelating activity. The antimicrobial activity was determined using the microdilution method and the modulating activity was determined using sub-inhibitory concentrations of the fractions in association with antibiotics.ResultsThe chemical analyzes revealed the presence of catechin, caffeic acid, rutin, orientin, quercetin, apigenin, luteolin and kaempferol, where all are present in the ethyl acetate fraction. The fractions exhibited moderate antioxidant and antimicrobial activities against Gram-positive and Candida strains in addition to modulating the activity of conventional antibiotics. The most expressive result was obtained from the association of the chloroform fraction with cefotaxime, which produced a synergistic effect, reducing the minimum inhibitory concentration (MIC) of the antibiotic from 1,024 to 256 μg/mL.DiscussionThe fractions presented a constitution rich in phenolic compounds, especially flavonoids. The data obtained demonstrated that the fractions presented moderate antioxidant activity by acting both as primary and secondary antioxidants. The fractions presented antimicrobial and antibiotic potentiating activities, being the first record of modulating effect of fractions of this species against the studied microbial strains, but failed in modulating the activity of antifungal drugs, indicating that this plant has the potential to be used in the development of therapeutic alternatives against resistant bacteria. The constitution phenolic the fractions may be responsible for their pharmacological properties in vitro.

Dataset Information

Constituents of buriti oil (Mauritia flexuosa L.) like inhibitors of the SARS-Coronavirus main peptidase: an investigation by docking and molecular dynamics.

Publications

Constituents of buriti oil (<i>Mauritia flexuosa</i> L.) like inhibitors of the SARS-Coronavirus main peptidase: an investigation by docking and molecular dynamics.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets