in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

Quantitative structure-activity relationships (QSAR) were developed to predict the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase via heuristic method (HM) and gene expression programming (GEP). The descriptors of 33 pyrrolidine derivatives were calculated by the software CODESSA, which can calculate quantum chemical, topological, geometrical, constitutional, and electr...

A rational design of economically cost-effective chemical libraries as well as successful data mining during a process of drug discovery employs a vast array of the molecular descriptors. Despite the huge importance of this area of the research there is still a need for the further development of the simple, intuitive, easily calculable, specific and size-invariant parameters of the molecular s...

Attempts have been made to formulate quantitative structure=activity relationships (QSARs) for the prediction of property/ bioactivity of chemicals from their experimental test data as well as properties that can be computed directly from molecular structure without the input of any other experimental property. Because both in drug design and hazard assessment of chemical scenarios relevant exp...

Quantitative structure-activity relationship (QSAR) studies were performed in order to identify molecular features responsible for the antileishmanial activity of 61 adenosine analogues acting as inhibitors of the enzyme glyceraldehyde 3-phosphate dehydrogenase of Leishmania mexicana (LmGAPDH). Density functional theory (DFT) was employed to calculate quantum-chemical descriptors, while several...

Log Kow values for 14 heterocyclic nitrogen compounds (by traditional shake-flask method) were reported. Reverse phase–high-performance liquid chromatography (RP-HPLC) method and three estimation models—linear solvation energy relationship, molecular connectivity indices (MCIs), and quantum chemical descriptors—were used to study the partition mechanism and to establish the correlations of the ...

Yoctosecond Quantitative Structure–Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR) under synchrotron radiations using Genetic Function Approximation (GFA) algorithm studies are suggested for the prediction of solubility of anti–cancer Nano drugs in aqueous solutions in yoctosecond [1-16]. Ab initio and density functional theories were used to calculate some ...

Potential photoactivation of certain pharmaceuticals, cosmetic ingredients and natural products by sunlight (e.g., phenothiazines, arylsulfonamides, or coumarins) has to be considered early on in development in order to avoid serious adverse effects (for example phototoxic or photoallergic reactions). Current clinical trial registration guidelines (FDA May 2003 [1], EMEA Dec. 2002 [2]) recommen...

We constructed a predictive model of the total deactivation rate constant (k(t)) of singlet oxygen by heterocyclic compounds that are widespread in biological systems and participate in highly relevant biologic functions related with photochemical processes, by means of quantitative structure-property relationships (QSPR). The study of the reactivity of singlet oxygen with biomolecules provides...

A quantitative structure-property relationship (QSPR) model is developed to predict the logarithm of the soil sorption coefficient of 82 organic compounds. The data set contains polar and nonpolar, saturated, unsaturated, aliphatic, aromatic, and polycyclic aromatic compounds covering a log K(oc) range from about 1 to 6 log units. The best correlation equation, containing only five constitution...