alexa Abstract | Density functional theory (DFT) and topological parameters based QSAR study of MK-886 analogues as bioactive mPGES-1 inhibitors

Journal of Chemical and Pharmaceutical Research
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Original Articles Open Access


MK-886 derivatives are indole carboxylic acids. A series of MK-886 analogues showed selectivity and higher activity against the inducible mPGES-1 with the lowest IC50 value found being 3 nM. In this paper, DFT based quantum chemical and topological descriptors have been used for the development of QSAR models of MK-886 analogues. The descriptors that have been used are total energy, electron affinity, LogP, shape index (order 1), shape index (order 2), solvent accessibility surface area, valence connectivity index (order 1) and molar refractivity. Evaluation of descriptors has been done with the help of CAChe Pro software, using the DFT and PM3 Methods. The Project Leader program has been used for multi linear regression (MLR) analysis. Reliable QSAR models have been obtained from single descriptors namely total energy, LogP, shape index (order 2) and solvent accessibility surface area, therefore these descriptors appear important for the study of MK-886 analogues. It has been observed from our study that the best combination of descriptors is total energy, shape index (order 1), solvent accessibility surface area and valence connectivity index (order 1) for the QSAR study of MK-886 analogues and can be used to find out the activity of any new derivative of MK-886.

To read the full article Peer-reviewed Article PDF image

Author(s): P N Tripathi Sunil Kumar Singh and Satish Kumar Singh


MK-886 analogues, DFT, quantum chemical descriptors, topological descriptors.

Peer Reviewed Journals
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version