Home | Articles
Published on:July 2017
Indian Journal of Pharmaceutical Education and Research, 2017; 51(4):664-671
Original Article | doi:10.5530/ijper.51.4.98

Ligand Based in-silico Study on Pyridopyrimidinedione Derivatives as Dipeptidyl Peptidase-IV Inhibitors


Authors and affiliation (s):

Ghode Piyush, Jain Sanmati Kumar*

SLT Institute of Pharmaceutical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur (Chhattisgarh), INDIA.

Abstract:

Background: Type-2 diabetes mellitus can be effectively treated with dipeptidyl peptidase- IV inhibitors. Diverse classes of molecules have exhibited promising DPP-IV inhibition. Objective: In this perspective, 3D-QSAR and pharmacophore studies on a series of substituted pyridopyrimidinedione derivatives were performed to explore the structural requirements for effective DPP-IV inhibitory activity. Methods: 3D-QSAR was performed on 3D-QSAR module of Vlife molecular design suite (MDS) while two strategies were used for pharmacophore identification: MolSign module of MDS and Pharmagist. Results: The most significant 3D-QSAR models obtained from kNN and PLSR exhibited 79% and 77% of internal and 66% and 67% of external predictability respectively. The results from both kNN and PLSR models suggest the contribution of electronegative group with optimum bulk to be favourable for biological activity. Additional information about field point S_376 suggests a more bulky group to be favourable around S_376 at R1. The results from pharmacophore studies by both the strategies indicate the contribution of three hydrogen bond acceptors, one hydrogen bond donor and one aromatic feature for biological activity. Conclusion: Findings of the present study can be utilized for development of new lead compounds exhibiting promising DPP-IV inhibitory activity.

Key words: DPP-IV, 3D-QSAR, kNN, Pharmacophore, Pharmagist.

 

Articles in PDF, ePUB and Full text are attached to this page. In order to download, print or access these formats you must be logged in.
CAPTCHA
This question is for testing whether you are a human visitor and to prevent automated spam submissions.
2 + 5 =
Solve this simple math problem and enter the result. E.g. for 1+3, enter 4.




 

User login

CAPTCHA
This question is for testing whether you are a human visitor and to prevent automated spam submissions.
7 + 11 =
Solve this simple math problem and enter the result. E.g. for 1+3, enter 4.

The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.

DOI HISTORY

IJPER uses reference linking service using Digital Object Identifiers (DOI) by Crossref. Articles from the year 2013 are being assigned DOIs for its permanent URLs