Abstract
A series of forty two 3H-1,2,4-triazolinones compounds displaying variable inhibition of angiotensin II receptor AT1 activity were selected to develop models for establishing 2D QSAR by multiple regression, partial least square analysis and principle component analysis and 3D QSAR Analysis by kNN-molecular field analysis (kNN-MFA) approach developed based on principles of the k-nearest neighbor method combined with various variable selection procedures and by genetic algorithm approach. The QSAR analysis of 3H-1,2,4-triazolinones with substituents at N2 position is aimed at identification of structural patterns responsible for manifestation of the biological activity as well as drug receptor interactions based on certain physicochemical alignment independent parameters via 2D QSAR and steric and electrostatic descriptors in 3D kNN-MFA approach. QSAR model validation becomes an essential part in the development of a statistically valid and predictive model, because the real utility of a QSAR model was to design and predict accurately the modeled properties of the newly synthesized compounds as antihypertensive.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call