Quantitative Structure–Activity Relationship of the 4,5α-Dihydrotestosterone Steroid Family

Predictive Quantitative Structure - Activity Relationship (QSAR) models of Anabolic/ Androgenic (A/A) activities for the 4,5a-dihydrotestosterone steroid family were obtained by means of multilinear regression using quantum and physicochemical Molecular Descriptors (MDs) as well as a genetic algorithm for the selection of the best subset of MDs. MDs included in our QSAR models allow the structural interpretation of the biological process, evidencing the main role of the shape of molecules, hydrophobicity, and electronic properties. Attempts were made to include lipophilicity (octanol-water partition coefficient) as well as electronic (lowest unoccupied molecular orbital properties and dipol…

Periodic Table of the Elements, History, Education and Evaluation

The periodic tables of transition metal thiophosphates MPS3, transition metal dichalcogenides MX2 and other materials, the origin of chemical elements and toxic trace elements in dried mushrooms are provided. The effective nucleus-electron attraction is proportional to the effective nuclear charge (Zeff) and inversely proportional to the effective principal quantum number (n*). The periodic arch is one of many modern visual displays that have been developed to augment the traditional periodic table of the chemical elements. The table is related to the multiparameter optimisation of N atom, nuclear magnetic resonance and everyday life. Educational activities were developed and evaluated. Se …

Asociaciones moleculares en azinas y macrociclos : aplicación del potencial intermolecular de fraga

Clasificación molecular de los componentes de los aceites de Eucalyptus camaldulensis y de Mentha pulegium

Eucalyptus and Mentha remain flavours in agro-food manufacturing. Oils and components present antifungal potency vs . decay of fruits; E. camaldulensis is led by 1,8-cineole and a -pinene, unlike M. pulegium , which is led by pulegone. The antifungal activity of M. pulegium is three times more frequent than that of E. camaldulensis . The phytochemicals present synergy. Categorization is recommended on the basis of information entropy . The quantity of C-C double bonds, O-atoms and cycles cluster structures. The procedure undergoes a combinatorial upsurge. Nevertheless, following equipartition conjecture, one gets a criterion for selection. Entropy allows clustering phytochemicals according …

Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids.

The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, quantum, and physicochemical molecular descriptors, plus linear discriminant analysis (LDA) were used to analyze the anabolic/androgenic activity of structurally diverse steroids and to discover novel AASs, as well as also to give a structural interpretation of their anabolic-androgenic ratio (AAR). The obtained models are able to correctly classify 91.67% (86.27%) of the AASs in the training (test) sets, respectively. The results of predictions on the 10% full-out cross-validation test al…