Today, one of the main aims in the pharmaceutical companies is seek new methodologies to understand the biological activity in molecules from the computational point of view. In this sense, understand the traditional tools (3D QSAR) such as the Comparative Molecular Similarity Analysis (CoMSIA) within the quantum chemistry framework, can be relevant. In this context, the quantification of steri...

The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have been studied by resorting to the latest family of Minnesota density functionals. The chemical reactivity descriptors have been calculated through...

We explain the intricate interplay between electronic properties and reactivity during electrochemical hydrogenation of biobased unsaturated (di)acids under acidic neutral conditions.

Recently, Cong et al. (2010) published a comprehensive study on the characterization of reductive properties of hexachlorocyclohexanes (HCHs) and dichlorodiphenyltrichloroethane (DDTs) using powdered metallic iron (Fe). Quantum chemical descriptors characterizing different molecular structures and physicochemical properties of the seven tested organochlorine pesticides (4 HCHs and 3 DDTs) were ...

Cyclo-oxygenase 2 (COX2) inhibiting drugs were subjected to comparative quantitative structure activity relationship (QSAR) analysis with an attempt to derive and to understand the relationship between the biological activity and molecular descriptors by multiple regression analysis. The different drugs that inhibit cyclo-oxygenase 2 enzyme were compared instead of subjecting one drug and its d...

The Three-Dimensional Quantitative Structure-Activity Relationship (3D QSAR) models now have a wide range of applications; however, new methodologies are required due to the complexity in understanding their results. This research presents generalized version quantum similarity field and chemical reactivity descriptors within density functional theory framework. By taking reference compounds, t...