A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin.

Context: Rational design of polymeric materials prepared with the molecular imprinting technology is gaining even more space, as it can provide the optimal conditions to direct the laboratory molecularly imprinting polymer (MIP) preparation, maximizing their efficiency while reducing costs and preparation time, when compared to try-and-error approaches. We perform a rational design of an MIP with specific cavities for cercosporin accommodation by means of computational tools. The main steps of an MIP preparation were simulated and it was found that the most appropriated functional monomer to be used in the MIP preparation for cercosporin is the acrylamide, while the most suitable crosslinking agent is found to be p-divinylbenzene.

Vanillic acid as phospholipase A and proteases inhibitor: In vitro and computational analyses.

Enzymatic inhibition by natural compounds may represent a valuable adjuvant in snakebite serum therapy. The objective in this work was to evaluate possible in vitro interactions between vanillic acid and enzymes from Bothrops spp. and Crotalus durissus terrificus venoms, and also suggest a theory as how they interact based on molecular docking.

Exploring the structural and functional aspects of the phospholipase A from Naja spp.

Naja spp. venom is a natural source of active compounds with therapeutic application potential. Phospholipase A (PLA) is abundant in the venom of Naja spp.

Molecular interactions between p-coumaric acid and snake venom toxins.

A large number of natural compounds, such as phenolic compounds, have been scientifically evaluated in the search for enzyme inhibitors. The interactions between the phenolic compound p-coumaric acid and the enzymes present in snake venoms (used as research tools) were evaluated in vitro and in silico. The p-coumaric acid was able to inhibit 31% of the phospholipase activity induced by Bothrops alternatus venom, 27% of the hemolytic activity induced by B.

Recent Developments in Metal-Based Drugs and Chelating Agents for Neurodegenerative Diseases Treatments.

The brain has a unique biological complexity and is responsible for important functions in the human body, such as the command of cognitive and motor functions. Disruptive disorders that affect this organ, e.g.

Current Anti-Inflammatory Therapies and the Potential of Secretory Phospholipase A2 Inhibitors in the Design of New Anti-Inflammatory Drugs: A Review of 2012 - 2018.

The inflammatory process is a natural self-defense response of the organism to damage agents and its action mechanism involves a series of complex reactions. However, in some cases, this process can become chronic, causing much harm to the body. Therefore, over the years, many anti-inflammatory drugs have been developed aiming to decrease the concentrations of inflammatory mediators in the organism, which is a way of controlling these abnormal chain reactions.

Can Inhibitors of Snake Venom Phospholipases A₂ Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study.

Human phospholipase A₂ (PLA₂) of the IIA group (HGIIA) catalyzes the hydrolysis of membrane phospholipids, producing arachidonic acid and originating potent inflammatory mediators. Therefore, molecules that can inhibit this enzyme are a source of potential anti-inflammatory drugs, with different action mechanisms of known anti-inflammatory agents. For the study and development of new anti-inflammatory drugs with this action mechanism, snake venom PLA₂ (PLA₂) can be employed, since the PLA₂ has high similarity with the human PLA₂ HGIIA.