薬学および生命科学における研究開発の国際ジャーナル

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LIGAND BASED DRUG DESIGN STRATEGY FOR THE MODELING OF PHENYLALKYLAMINES AS A PSYCHOTOMIMETIC AGENT

Abhilash Thakur, Mamta Thakur, Jaya V Gade

Quantitative Structure Activity Relationship (QSAR) studies of 49 Phenyl alkyl amines derivatives have been performed using various structural descriptors, volumetric parameters and hydrophobic properties of the compounds. These derivatives are used as psychotomimetic agent. In present work, QSAR were determined by using multiple linear regression method (MLR). Five molecular descriptors accounting for the substitution at 2nd and 5th position, hydrophobicity, Surface area, branching and molar refractivity of the compounds were selected by stepwise regression method to built QSAR models. The study was further
narrowed down by using modeling parameter on the selected set of compounds; results illustrate the importance of dipole moment and total energy on the psychotomimetic activity of the compounds.