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The search for new drugs can be accelerated by in silico methods, i.e., fully computational methods known for their speed and low cost, allowing the analysis of a large amount of data, e.g., thousands of possible antimicrobials, in a few weeks. Molecular docking and first-principles calculations are great allies in this quest. They enable the assessment of protein-ligand interactions and can predict interactions between NPs and macromolecules to provide more information about the interactions and dynamics of NPs in biological systems. In this context, this work aims to use in silico methods to detect the formation of biogenic metallic nanoparticles from functional microalgal biomolecules of the genus Chlorella, which have chelation of metal ions as a fundamental property, and to verify the possible antibacterial biofilm efficacy using computational tools such as molecular docking. In a first analysis, it was found that the iron salt FeSO4 was the most suitable to bind the microalgal enzyme and produce its phytochelatin protein. Following this result, an analysis of the electronic structure of the phytochelatin complex with the iron salt was carried out, proving its structural modification at the nanometric level, after which an analysis of its therapeutic effect on antibiofilm activity was performed. S. aureus, a bacterium known for its multiresistant to antibiotics, these results demonstrate, through alternative in silico methods, the physiological role of phytochelatin from microalgae in the detoxification and bioremediation of metallic contaminants.

Pregnancy is a crucial time for the development of fetal health, so the mother’s diet must be healthy and balanced. Omega-3 is one of the most important nutrients during this time, as it has beneficial effects for both the mother and the fetus. The aim of this article is to evaluate the in silico biological effects of omega-3 and its derivatives during pregnancy and postpartum, using online software and molecular docking tools. These have been shown to be beneficial to the fetus, especially in the first trimester of pregnancy.

Haemonchus contortus is a highly pathogenic and prevalent helminth that causes many deaths in sheep herds. Anthelmintics are usually employed to overcome this issue; however, they do not guarantee immediate and lasting efficacy because of the occurrence of drug-resistant parasites. Among substances that are used in scientific studies for parasitic control, essential oils are known to have different pharmacological properties. However, they demonstrate instability owing to several factors, and therefore, nanoemulsification is considered an alternative to control the instability and degradability of these compounds. The objective of this study was to evaluate the cytotoxicity of nanoemulsions containing essential oil of Eucalyptus globulus against the blood of healthy sheep and to verify their activity against the parasite H. contortus in sheep. The results presented adequate nanotechnological characteristics (diameter 72 nm, PDI 0.2, zeta -11 mV, and acidic pH) and adequate morphology. Further, the corona effect and cytotoxic profiles of the free oil and nanoemulsion against blood cells from healthy sheep were evaluated. The tests results did not present a toxicity profile. For evaluating efficacy, we observed an important anthelmintic action of the nanoemulsion containing oil in comparison to the free oil; the results demonstrate a potential role of the nanoemulsion in the inhibition of egg hatchability and the development of larvae L1 to L3 (infective stage). Based on these results, we developed an important and potential anthelmintic alternative for the control of the parasite H. contortus.

Ferulic acid (FA) is a phenolic compound that has antioxidant, anti-inflammatory and anticarcinogenic properties besides presenting cytoprotective activity. It has limited oral bioavailability what is a challenge to its therapeutic application. In this way, this investigation aimed to develop FA-loaded nanocapsule suspensions (NC-FA) prepared with ethylcellulose and evaluate their in vitro release profile, mucoadhesion and irritation potential; scavenging capacity, cytotoxicity, cytoprotection and genoprotection against hydrogen peroxide-induced damage in hMNC (human Mononucleated Cells) culture. The nanocapsules presented physicochemical characteristics compatible with colloidal systems (NC-FA: 112 ± 3 nm; NC-B (without FA): 107 ± 3 nm; PdI 0.2; Span2.0 and negative zeta potential). In addition, the nanoparticulate system promoted the FA controlled release, increasing the half-life twice through the in vitro dialysis method. NC-FA and NC-B were able to interact with mucin, which is an indicative of mucoadhesive properties and the association of FA with nanocapsules showed decreased irritation by HET-CAM method. Besides, the NC-FA did not present cytotoxicity in hMNC and improved the ATBS radical scavenging capacity. Besides, it prevented, treated and reversed oxidative conditions in a H