title: Comparative Study to Predict Dipeptidyl Peptidase IV Inhibitory Activity of β-Amino Amide Scaffold.
abstract: Comparative study was performed on 34 β-amino amide derivatives as dipeptidyl peptidase IV inhibitors in order to determine their structural requirement to enhance the antidiabetic activities. Hologram quantitative structure activity relationships models utilized specialized fragment fingerprints (hologram length 353) which showed good predictivity with cross-validated q(2) and conventional r(2) values of 0.971 and 0.971, respectively. Models were validated and optimized by a test set of eight compounds and gave satisfactory predictive ability. Hologram quantitative structure activity relationships maps were helpful in prediction of the structural features of the ligands to account for the activity in terms of positively and negatively contributing towards activity. The information obtained from maps could be effectively use as a guiding tool for further structure modifications and synthesis of new potent antidiabetic agents.
authors.affiliation: School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshshila Campus, Khandwa Road, Indore-452 001, India.
authors.forename: S
authors.initials: S
authors.lastname: Patil
authors.affiliation: School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshshila Campus, Khandwa Road, Indore-452 001, India.
authors.forename: R
authors.initials: R
authors.lastname: Sharma
authors.affiliation: School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshshila Campus, Khandwa Road, Indore-452 001, India.
authors.forename: A
authors.initials: A
authors.lastname: Abhishek
keywords: Dipeptidyl peptidase IV; fragment distinct; fragment size; hologram length; β-amino amide