CHOSUN

Comparative Molecular Field Analysis of Pyrrolopyrimidines as LRRK2 Kinase Inhibitors

Metadata Downloads
Author(s)
Anand Balupuri Pavithra K. Balasubramanian Seung Joo Cho
Issued Date
2016
Keyword
Parkinson's Disease LRRK2 Kinase Pyrrolopyrimidines 3D-QSAR CoMFA
Abstract
Leucine rich repeat kinase 2 (LRRK2) is a highly promising target for Parkinson's disease (PD) that affects millions of people worldwide. A three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed on a series of pyrrolopyrimidine-based selective LRRK2 kinase inhibitors. This study was performed to rationalize the structural requirements responsible for the inhibitory activity of these compounds. A reliable 3D-QSAR model was developed using comparative molecular field analysis (CoMFA) technique. The model produced statistically acceptable results with a cross-validated correlation coefficient ($q^2$ 수식 이미지) of 0.539 and a non-cross-validated correlation coefficient ($r^2$ 수식 이미지) of 0.871. Robustness of the model was further evaluated by bootstrapping and progressive scrambling analysis. This work could assist in designing more potent LRRK2 inhibitors.
Publisher
조선대학교 기초과학연구원
Citation
Anand Balupuri. (2016). Comparative Molecular Field Analysis of Pyrrolopyrimidines as LRRK2 Kinase Inhibitors, 조선자연과학논문집 | Vol.9, No.1 p.1 ~ p.9
Type
Laboratory article
ISSN
2005-1042
URI
https://oak.chosun.ac.kr/handle/2020.oak/17297
http://www.chosun.ac.kr/user/indexSub.do?codyMenuSeq=24427455&siteId=ricns&dum=dum&boardId=175013&page=1&command=list&categoryId=266501&categoryDepth=0010
Appears in Collections:
2016 > Vol.9, No.1
Authorize & License
  • AuthorizeOpen
Files in This Item:

Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.