Triazole derivative as new and effective corrosion inhibitor for carbon steel in hydrochloric acid: Electrochemical and quantum chemical studies

The corrosion inhibition properties of triazole derivative via 3,4-diamino-1,2,4-triazole (TRD) were investigated by the electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization methods. The results of electrochemical research revealed that the TRD was adsorbed on the metal surface by adsorption mechanism and behave as mixed type inhibitor. The Among TRD exhibited maximum efficiency of 90% at 10-3M. The inhibition mechanism was analyzed by the potential of zero charge (Epzc) measurement at the solution/metal interface. The adsorption behaviour of the 3,4-diamino-1,2,4-triazole on Fe (110) surface was investigated by Monte Carlo simulations to verify their corrosion inhibition efficacies.

Synthesis, biological activity and molecular modeling of a new series of condensed 1,2,4-triazoles

A ring transformation of 6-methyl-7H[1,2,4]triazolo [4,3-b][1,2,4] triazepine-8(9H)-ones (thiones) in the presence of acetic anhydride give rise to a new series of 17 condensed 1,2,4-triazole derivatives (1–17). Plausible mechanisms are proposed and show the formation of a beta fused β-lactam moiety. The compounds were tested for their (i) inhibitory potential on digestive enzymes (α-amylase and α-glucosidase), and (ii) antioxidant activity using radical scavenging (DPPH and ABTS radicals) and ferric reducing power assays. The compounds showed interesting and promising antidiabetic activities compared to the reference drug Acarbose. Molecular docking study has been carried out to determine the binding mode interactions between these derivatives and the targeted enzymes. The results showed the strength of intermolecular hydrogen bonding in ligand-receptor complexes as an important descriptor in rationalizing the observed inhibition results. Moreover, molecular dynamics simulations are also performed for the best protein-ligand complex to understand the stability of small molecule in a protein environment. To shed light on the antioxidant activity of the synthesized compounds and the mechanism involved in DPPH free radical, DFT calculations were performed at the B3P86/6-311++G(d,p) level using the polarizable continuum model. The effect of aprotic solvent on bond dissociation enthalpies (BDEs) is investigated by calculating and comparing BDEs of 1 in methanol and dimethylsulfoxide as solvents using PCM. The obtained results show that the mechanism of action depends on the basic skeleton and the presence of substituted functional groups in these derivatives. BDEs are found to be slightly influenced by the aprotic solvent of less than 0.01 kcal/mol compared with those obtained in methanol. © 2019 Elsevier Inc

Soil degradation as a reason for inadequate human nutrition

Food security, Hidden hunger, Desertification, Soil quality, Sustainable agriculture,