title: Development of a robust QSAR model to predict the affinity of pyrrolidine analogs for dipeptidyl peptidase IV (DPP- IV).
abstract: QSAR analysis using multiple linear regression and partial least squares methods were conducted on a data set of 47 pyrrolidine analogs acting as DPP IV inhibitors. The QSAR models generated (both MLR and PLS) were robust with statistically significant s, F, r, r(2) and r(2) (CV) values. The analysis helped to ascertain the role of shape flexibility index, Ipso atom E-state index and electrostatic parameters like dipole moment, in determining the activity of DPP IV inhibitors. In addition to QSAR modeling, Lipinski's rule of five was also employed to check the pharmacokinetic profile of DPP IV inhibitors. Since none of the compounds violated the Lipinski's rule of five indicating that the DPP IV inhibitors reported herein have sound pharmacokinetic profile and can be considered as potential drug candidates for diabetes mellitus Type II.
authors.affiliation: Department of Pharmacy, Banasthali University, Banasthali, Rajasthan, India. paliwalsarvesh@yahoo.com
authors.forename: Sarvesh
authors.initials: S
authors.lastname: Paliwal
authors.forename: Deepika
authors.initials: D
authors.lastname: Seth
authors.forename: Divya
authors.initials: D
authors.lastname: Yadav
authors.forename: Rakesh
authors.initials: R
authors.lastname: Yadav
authors.forename: Shailendra
authors.initials: S
authors.lastname: Paliwal
mesh_terms: D003924:Diabetes Mellitus, Type 2 / Q000188:drug therapy / Q000201:enzymology; D018819:Dipeptidyl Peptidase 4 / Q000378:metabolism; D054873:Dipeptidyl-Peptidase IV Inhibitors / Q000494:pharmacology* / Q000627:therapeutic use; D006801:Humans; D016018:Least-Squares Analysis; D016014:Linear Models; D008962:Models, Theoretical; D011759:Pyrrolidines / Q000737:chemistry / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries / Q000737:chemistry / Q000378:metabolism*; D012984:Software
chemical_list: D054873:Dipeptidyl-Peptidase IV Inhibitors; D011759:Pyrrolidines; D054852:Small Molecule Libraries; D018819:Dipeptidyl Peptidase 4; C032519:pyrrolidine