Design, Synthesis, Structure-Activity Relationships, and Docking Studies of 1-(γ-1,2,3-Triazol Substituted Prolyl)-(S)-3,3-Difluoropyrrolidines as a Novel Series of Potent and Selective Dipeptidyl Peptidase-4 Inhibitors

2012 ◽  
Vol 81 (2) ◽  
pp. 198-207 ◽  
Author(s):  
Lei Zhang ◽  
Mingbo Su ◽  
Jingya Li ◽  
Xun Ji ◽  
Jiang Wang ◽  
...  
Keyword(s):  
Dipeptidyl Peptidase ◽  
Docking Studies ◽  
Design Synthesis ◽  
Dipeptidyl Peptidase 4 ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Dipeptidyl Peptidase 4 Inhibitors

scholarly journals Quantitative Structure–Activity Relationship and Molecular Docking Studies of Imidazolopyrimidine Amides as Potent Dipeptidyl Peptidase-4 (DPP4) Inhibitors

2019 ◽  
pp. 1-15 ◽  
Author(s):  
Leila Emami ◽  
Razieh Sabet ◽  
Amirhossein Sakhteman ◽  
Mehdi Khoshnevis Zade
Keyword(s):  
Genetic Algorithm ◽  
Linear Regression ◽  
Variable Selection ◽  
Multiple Linear Regression ◽  
Quantitative Structure Activity Relationship ◽  
Dipeptidyl Peptidase ◽  
Docking Studies ◽  
Quantitative Structure ◽  
Dipeptidyl Peptidase 4 ◽  
Structure Activity

Type 2 diabetes (T2DM) is a metabolic disorder disease and DPP-4 inhibitors are a class of oral hypoglycemic that blocks the dipeptidyl peptidase-4 (DPP-4) enzyme.  DPP-4 inhibitors reduce glucagon and blood glucose levels and don’t have side effects such as hypoglycemia or weight gain. In this paper, a series of imidazolopyrimidine amides analogues as DPP4 inhibitors were selected for quantitative structure-activity relationship (QSAR) analysis and docking studies. A collection of chemometric methods such as multiple linear regression (MLR), factor analysis-based multiple linear regression (FA-MLR), principal component regression (PCR), genetic algorithm for variable selection-MLR (GA-MLR) and partial least squared combined with genetic algorithm for variable selection (GA-PLS), were conducted to make relations between structural features and DPP4 inhibitory of a variety of imidazolopyrimidine amides derivatives. GA-PLS represented superior results with high statistical quality (R2 = 0.94 and Q2 = 0.80) for predicting the activity of the compounds. Docking studies of these compounds reveals and confirms that compounds 15, 18, 25, 26, and 28 are introduced as good candidates for DPP-4 inhibitors were introduced as a good candidate for DPP-4 inhibitory compounds.

Design, synthesis and anti-diabetic activity of novel 1, 2, 3-triazole-5-carboximidamide derivatives as dipeptidyl peptidase-4 inhibitors

2020 ◽  
Vol 1221 ◽  
pp. 128745 ◽  
Author(s):  
Hossein Fasihi Dastjerdi ◽  
Nima Naderi ◽  
Manijeh Nematpour ◽  
Elham Rezaee ◽  
Mohammad Mahboubi-Rabbani ◽  
...  
Keyword(s):  
Dipeptidyl Peptidase ◽  
Design Synthesis ◽  
Dipeptidyl Peptidase 4 ◽  
Dipeptidyl Peptidase 4 Inhibitors

Design, synthesis, molecular simulation, and biological activities of novel quinazolinone-pyrimidine hybrid derivatives as dipeptidyl peptidase-4 inhibitors and anticancer agents

2020 ◽  
Vol 44 (45) ◽  
pp. 19515-19531
Author(s):  
Leila Emami ◽  
Zahra Faghih ◽  
Amirhossein Sakhteman ◽  
Zahra Rezaei ◽  
Zeinab Faghih ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Anticancer Agents ◽  
Biological Activities ◽  
Dipeptidyl Peptidase ◽  
Design Synthesis ◽  
Dipeptidyl Peptidase 4 ◽  
Dipeptidyl Peptidase 4 Inhibitors ◽  
Anti Cancer ◽  
Dual Functions

Twelve novel quinazolinone–pyrimidine hybrids were synthesized, of which some of them showed dual functions as DPP-4 inhibitors and anti-cancer agents.

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