Molecular Nanoinformatics Approach Assessing the Coating Oxcarbazepine (OXC) Drug on Silver Nanoparticles.

Silver nanoparticles (AgNP) have gained significant attention due to their unique pharmacological properties. These nanoparticles have been found to possess antimicrobial, anti-inflammatory, and antioxidant activities, making them promising candidates for various medical applications. The coating characteristics of oxcarbazepine (OXC), a drug used in epilepsy treatment, on the AgNP icosahedral clusters were investigated using molecular dynamics (MD) simulations and noncovalent interactions (NCI) and Independent Gradient Model (IGM) analysis.

Analysis of temperature effect in the CO absorption using a deep eutectic solvent: An in silico approach.

The excess level of carbon dioxide in the atmosphere has contributed a lot to global warming, occasioning several damages to the planet. Therefore, it is urgent to find ways to capture this gas. Then, the present work analyzed the temperature effect in CO absorption through deep eutectic solvents (DESs) based on urea and choline chloride using an in silico approach.

Sulfonamide derived from anacardic acid as potential antichagasic: a theoretical approach based on molecular docking, molecular dynamics, and density functional theory calculations.

Chagas disease (CD) is a tropical disease caused by the parasite Trypanosoma cruzi, transmitted by the barber insect. Currently, there are approximately 7 million infected people in the world, and it is estimated that 70 million people could contract this disease. The anacardic acid (AA) showed effectiveness in in silico and in vitro tests.

Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds.

The study aimed to prospect native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds (TTIp). From the most stable theoretical model of TTIp (TTIp 56/287), cleavage was performed for the theoretical identification of native peptides and generation of analogous peptides. The anti-SARS-CoV-2 potential was investigated through molecular dynamics (MD) simulation between the peptides and binding sites of transmembrane serine protease 2 (TMPRSS2), responsible for the entry of SARS-CoV-2 into the host cell.

Withanolides of with potential inhibitory properties against SARS coronavirus main protease (m): molecular modeling studies.

Since the global COVID-19 pandemic began, the scientific community has dedicated efforts to finding effective antiviral drugs to treat or minimize the effects caused by the SARS-CoV-2 coronavirus. Some targets can act as inhibitor substrates, highlighting the Main Protease (M), which plays an essential role in the translation and transcription of the virus cycle. Withanolides, a class of natural C steroidal lactones, are compounds of interest as possible inhibitors of M and other critical targets of the virus, such as papain-like protease.

Virtual screening of flavonoids from genus: ADME and pharmacokinetic properties, interactions of flavonoid-DNA complex by molecular docking and molecular dynamics.

This research aimed to conduct an study of compounds, mainly flavonoids, that are found in several plants, including the species of the genus. The ADME properties, the drug-likeness score and properties of Lipinski and Veber rules of the molecules were determined using online databases. Based on the predicted properties, four flavonoids, apigenin, fisetin, luteolin and ononin were selected for molecular docking and dynamic simulations to study their interactions with DNA (PDB ID: 1BNA).

HIF1 inhibition of the biflavonoids against pancreas cancer: drug-likeness, bioavailability, ADMET, PASS, molecular docking, molecular dynamics, and MM/GBSA calculations.

Pancreatic cancer is an aggressive disease with a high death rate and is difficult to treat. This disease, in the most cases, is asymptomatic until it progresses to an advanced stage. Therefore, the search for bioactive molecules is urgent to combat pancreatic cancer.

Seasonal variation of the composition of essential oils from Vell and Kunth, ADMET study, DFT calculations, molecular docking and dynamics studies of major components as potent inhibitors of the heterodimer methyltransferase complex NSP16-NSP10 SARS COV-2 protein.

Coronavirus disease (COVID-19) has the virus that causes the SARS-CoV-2 severe acute respiratory syndrome, which has reached a pandemic proportion, with thousands of deaths worldwide already registered. It has no standardized effective clinical treatment, arousing the urgent need for the discovery of bioactive compounds for the treatment of symptoms of COVID-19. In this context, the present study aimed to evaluate the influence of seasonality on the yield and chemical composition of the essential oils of and as well as to evaluate the anti-SARS-CoV-2 potential of the major components of each oil by molecular docking and quantum chemical calculation (Density Functional Theory method), being possible indicate that the winter and autumn periods, the seasons of the year where it is possible to obtain the highest percentage of and oils, respectively.

Anti-inflammatory effect, antibiotic potentiating activity against multidrug-resistant strains of Escherichia coli and Staphylococcus aureus, and evaluation of antibiotic resistance mechanisms by the ibuprofen derivative methyl 2-(-4-isobutylphenyl)propanoate.

The prevalence of multidrug-resistant (MDR) bacteria and the limited efficacy of current available antibiotics cause every year approximately 700 000 deaths per year. This study aimed to evaluate the anti-inflammatory effect and antibacterial potential of the ibuprofen derivative Methyl 2-(-4-isobutylphenyl)propanoate (MET-IBU). The molecular structure of MET-IBU was confirmed by Nuclear Magnetic Resonance (NMR) and, Attenuated Total Reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR) spectroscopy.

Synthesis of aminochalcones and evaluation of their antiparasitic potential against .

Leishmaniasis disease is a serious public health problem. This disease reaches about 10 to 12 million people, and 20-30 thousand people die yearly. The disease treatment is realized through pentavalent antimonial and glucantime.

Electrochemical and theoretical investigation on the behavior of the Co ion in three eutectic solvents.

Deep eutectic solvents (DESs) have many advantages, making them a promising alternative in replacing ionic liquids and organic solvents. Besides, DESs have received much prominence due to their diverse applications: Electrodeposition of metals, organic synthesis, gas adsorption, and biodiesel production. Therefore, this work analyzed the effect of the temperature increase (298 K-353 K) on the behavior of the Co ions in three eutectic solvents through electrochemical techniques and computational simulations.

Hypoglycemic and hepatoprotective effects in adult zebrafish () of fisetinidol isolated from : and assays.

Diabetes mellitus is a chronic metabolic disorder that has been increasing drastically around the worldwide. It is important to emphasize that although many drugs are commercially available to treat diabetes, many of them have shown a number of adverse effects. Therefore, search for new antidiabetic agents is of great interest, and natural products, especially those obtained from plants sources, may be an alternative to available drugs.

Molecular approach about the effect of water on the electrochemical behaviour of Ag ions in urea-choline chloride-water mixture.

The water influence on electrochemical behaviour of Ag ions in urea and choline chloride mixture was investigated by cyclic voltammetry technique, while the molecular insights about the investigated systems were obtained from molecular dynamic (MD) simulation. The water content was variated from 0 up to 10% (v/v). Cyclic voltammetry technique showed that the peak potential for Ag/Ag redox couples shifted in direction to more positive potentials with the gradual increase of water content in solution, indicating that the addition of water electrocatalyses the kinetics of the reduction of Ag ions.