Rational Approach toward COVID-19's Main Protease Inhibitors: A Hierarchical Biochemoinformatics Analysis.

This study investigated the potential of selected compounds as inhibitors of SARS-CoV-2 M through pharmacokinetic and toxicological analyses, molecular docking, and molecular dynamics simulations. In silico molecular docking simulations revealed promising ligands with favorable binding affinities for M, ranging from -6.2 to -9.

Analysing chemical composition and antimicrobial activity of geopropolis from : HPLC-DAD and investigations.

This study evaluated the chemical profile, antimicrobial activity, and the presence of potentially toxic elements in geopropolis extracts produced by in the Recôncavo region of Bahia, Brazil. It was found that the major chemical compounds belong to the class of phenolic compounds, with emphasis on the presence of gallic acid. In this study, no potentially toxic elements were found in the analysed geopropolis.

Candida albicans antibiofilm molecules: analysis based on inhibition and eradication studies.

Biofilms are communities of microbial cells surrounded by an extracellular polysaccharide matrix, recognized as a fungal source for local and systemic infections and less susceptible to antifungal drugs. Thus, treatment of biofilm-related Candida spp. infections with popular antifungals such as fluconazole is limited and species-dependent and alternatively demands the use of expensive and high toxic drugs.

Identification of Potential New Juvenile Hormone Inhibitors from N-Acyl Piperidine Derivatives: A Bioinformatics Approach.

mosquitoes transmit several human pathogens that cause millions of deaths worldwide, mainly in Latin America. The indiscriminate use of insecticides has resulted in the development of species resistance to some such compounds. Piperidine, a natural alkaloid isolated from , has been used as a hit compound due to its larvicidal activity against .

Computer-Guided Trypanocidal Activity of Natural Lactones Produced by Endophytic Fungus of Euphorbia umbellata.

Hundreds of millions of people worldwide are affected by Chagas' disease caused by Trypanosoma cruzi. Since the current treatment lack efficacy, specificity, and suffers from several side-effects, novel therapeutics are mandatory. Natural products from endophytic fungi have been useful sources of lead compounds.

In Vitro, In Vivo and In Silico Effectiveness of LASSBio-1386, an -Acyl Hydrazone Derivative Phosphodiesterase-4 Inhibitor, Against .

Leishmaniasis are group of neglected diseases with worldwide distribution that affect about 12 million people. The current treatment is limited and may cause severe adverse effects, and thus, the search for new drugs more effective and less toxic is relevant. We have previously investigated the immunomodulatory effects of LASSBio-1386, an -acylhydrazone derivative.

In vitro and in silico studies of the larvicidal and anticholinesterase activities of berberine and piperine alkaloids on Rhipicephalus microplus.

Rhipicephalus microplus is responsible for high economic losses in livestock and its control has become difficult due to the establishment of tick populations resistant to commercial acaricides. This study aimed to evaluate the in vitro larvicidal effect of the alkaloids berberine and piperine, and also to investigate their inhibitory mechanisms against the acetylcholinesterase enzyme. The effects of the alkaloids on larvae were observed through the immersion test at the following concentrations: 1.

Acetylcholinesterase inhibitory activity of extracts: HPLC-MS/MS characterization and molecular modeling studies.

The present work describes the acetylcholinesterase inhibitory activity of extracts besides the chemical composition of chromatographic fractions. The hexane, dichloromethane and ethyl acetate extract soluble fractions showed high acetylcholinesterase (AChE) inhibition (92.18, 71.

Acetylcholinesterase inhibitory activities and bioguided fractionation of the Ocotea percoriacea extracts: HPLC-DAD-MS/MS characterization and molecular modeling of their alkaloids in the active fraction.

In vitro acetylcholinesterase activities of the hexane, dichloromethane, ethyl acetate, n-butanol and aqueous extracts of leaves of Ocotea percoriacea Kosterm. (Lauraceae) were evaluated. The bioguided fractionation of the most active extract (dichloromethane) using silica gel open-column chromatography led to an active alkaloidal fraction composed of isocorydine N-oxide, isocorydine N-oxide derivative, palmatine, roemerine and roemerine N-Oxide.

Upregulation of secreted aspartyl proteinase genes of fluconazole-sensitive Candida albicans isolates.

Candida albicans infection development depends on several factors associated with this etiological agent, including secreted aspartyl protease (Sap) production. Sap expression commonly occurs under selective pressure caused by the presence of antifungals. Fluconazole is the main antifungal drug used for treatment or prophylaxis.

2D Chemometrics analyses of tetrahydroquinoline and ethylenediamine derivatives with antimalarial activity.

Malaria, one of the most widespread and deadly infectious diseases continues to kill over 1 million people every year. This scenario is getting even worse as P. falciparum develops resistance to existing drugs.

Angiotensin-converting enzyme gene deletion polymorphism modulation of onset of symptoms and survival rate of patients with heart failure.

Background: Angiotensin-converting enzyme is involved in the pathophysiology of heart failure. We hypothesized that clinical characteristics as well as survival rate in patients with heart failure of different etiologies may be modulated by functional variants DD, ID and II of the angiotensin-converting enzyme gene.

Methods: We studied 333 patients with heart failure, aged 43.

Periodic breathing during incremental exercise predicts mortality in patients with chronic heart failure evaluated for cardiac transplantation.

Objectives: We hypothesized that exercise-related periodic breathing (EPB) would be associated with poor prognosis in advanced chronic heart failure (CHF).

Background: Patients with CHF might present instability of the ventilatory control system characterized by cyclic waxing and waning of tidal volume (periodic breathing [PB]). This condition is associated with several deleterious circulatory and neuro-endocrine responses; in fact, PB in awake and asleep patients has been identified as an independent risk factor for cardiac death.