3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity
نویسندگان
چکیده
منابع مشابه
Quantum-mechanics-based molecular interaction fields for 3D-QSAR
Computer-aided drug design (CADD) shift toward using quantum-mechanics (QM)-based approaches is not only the result of the ever growing computational power but also due to the need for more accurate and more informative approaches to describe molecular properties and binding characteristics than the currently available ones. QM-approaches do not suffer from the limitations inherent to the ball-...
متن کاملConceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme
Structure-activity relationships of 46 P450 2A6 inhibitors were analyzed using the 3D-QSAR methodology. The analysis was carried out to confront the use of traditional steric and electrostatic fields with that of a number of fields reflecting conceptual DFT properties: electron density, HOMO, LUMO, and Fukui f- function as 3D fields. The most predictive models were obtained by combining the inf...
متن کامل3D-QSAR Modeling of Anti-oxidant Activity of some Flavonoids
The anti-oxidant activities for a diverse set of flavonoids as TEAC (Trolox equivalent anti-oxidant capacity), assay were subjected to 3D-QSAR (3 dimensional quantitative structural-activity relationship) studies using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis). The obtained results indicated superiority of CoMSIA model over CoMFA...
متن کاملMolecular Descriptors Family on Structure Activity Relationships 3. Antituberculotic Activity of some Polyhydroxyxanthones
The antituberculotic activity of some polyhydroxyxanthones was estimated using the Molecular Descriptors Family on Structure Activity Relationships methodology. From a total number of 298110 real and distinct calculated descriptors, 94843 were significantly different and entered into multiple linear regression analysis. The best performing bi-varied model was obtained by use of all polyhydroxyx...
متن کاملComparison of Different 2D and 3D-QSAR Methods on Activity Prediction of Histamine H3 Receptor Antagonists
Histamine H3 receptor subtype has been the target of several recent drug development programs. Quantitative structure-activity relationship (QSAR) methods are used to predict the pharmaceutically relevant properties of drug candidates whenever it is applicable. The aim of this study was to compare the predictive powers of three different QSAR techniques, namely, multiple linear regression ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2010
ISSN: 0166-1280
DOI: 10.1016/j.theochem.2009.10.031