Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agents.

The chemical behavior of Curcumin and its derivatives as antioxidant and metal chelator has become the subject of intense experimental research. In this work, a theoretical study was conducted with the aim to investigate whether the acetylation of the aromatic group in Curcumin, which makes it more lipophilic, will alter its biological activities. Also, we selected from the literature metal complexes of Curcumin and its diacetylated derivative with Ga(III) and In(III), in order to discriminate the molecular active sites of the investigated molecules in which the oxidative process occurs and to obtain information about their antioxidation mechanisms. The geometrical structures and electronic properties of these compounds have been obtained using the density functional theory (DFT) method, known for its accurate results. As our other objective is to understand the factors driving biological behavior of all the studied compounds as well as the impact of the metal complexation of Curcumin and its diacetylated derivative, we provided here evidences to explain experimental observations from a molecular reactivity perspective.

Isolation and Functional Identification of an Antiplatelet RGD-Containing Disintegrin from Cerastes cerastes Venom.

The current report focuses on purification, structural and functional characterization of Cerastategrin from Cerastes cerastes venom, a novel basic disintegrin (pI 8.36) with 128 amino acid residues and a molecular weight of 13 835.25 Da measured by MALDI-MSMS. The 3D structure of Cerastategrin is organized as α-helix (13%), ß-strand (15%) and disordered structure (30%) and presents homologies with several snake venom disintegrins. Structural modeling shows that Cerastategrin presents an RGD motif that connects specifically to integrin receptors. Cerastategrin exhibits the inhibition of ADP induced platelets with an IC50 of 0.88 µg/mL and shows in vivo long stable anticoagulation effect 24 h post-injection of increasing doses ranging from 0.2 to 1 mg/kg, therefore, Cerastategrin maintained irreversibly the blood incoagulable. Moreover, Cerastategrin decreases the amount of bounded αIIbß3 and reduced significantly the quantity of externalized P-Selectin. Cerastategrin acts as a molecule targeting specifically the receptor αIIbß3; therefore, it behaves as a potent platelet activation inhibitor. As a new peptide with promising pharmacological properties, Cerastategrin could have a potential therapeutical effect in the vascular pathologies and may be a new effective treatment approach.