Structure-based and ligand-based drug design for microsomal prostaglandin E synthase-1 inhibitors

Li, Chia Ling; Chang, Tung Ti; Sun, Mao; Chen, Hsin Yi; Tsai, Fuu Jen; Fisher, Mark A.; Chen, Calvin Yu-Chian; Lee, Chun Lin; Fang, Wen Chang; Wong, Yung Hao

doi:10.1080/08927022.2010.538054

Molecular Simulation

2011

DOI: 10.1080/08927022.2010.538054

|View full text |Cite

Structure-based and ligand-based drug design for microsomal prostaglandin E synthase-1 inhibitors

Chia Ling Li¹,

Tung Ti Chang²,

Mao Sun³

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2011

2022

Publication Types

Select...

Article5

Relationship

Self Cite1

Independent4

Authors

Journals

Cited by 5 publications

(1 citation statement)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Critical features of mPGES-1 inhibitors were identified through pharmacophore mapping (15) and used to screen for candidates from the TCM Database@Taiwan (16). Ligand de novo evolution was studied and supported by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) modeling (17). Molecular dynamics simulations were also employed to determine stability conformations of the obtained receptor-ligand complexes (18).…”

mentioning

confidence: 99%

Investigation into Potent Inflammation Inhibitors from Traditional Chinese Medicine

et al. 2011

Self Cite

View full text Add to dashboard Cite

Microsomal prostaglandin E synthase-1 (mPGES-1) is the key enzyme for prostaglandin E2 (PGE2) generation during inflammation and is a potential target for designing anti-inflammatory drugs. Potential inhibitors of m-PGES-1 were selected from traditional Chinese medicine (TCM Database@Taiwan) based on the pharmacophore map generated by the top HypoGen hypothesis and validated using structure- and ligand-based analysis. Key features for potential m-PGES-1 inhibitors include pi-interactions and H-bond donors. TCM compounds, shanciol B, shanciol A, castilliferol, and aurantiamide acetate, contoured to the quantitative structure-activity relationship pharmacophore and exhibited high docking scores and binding stability with m-PGES-1. Bioactivity models multiple linear regression (MLR) and support vector machine also supported activity predictions for the candidate compounds. Our results indicate that the investigated TCM compounds could be of use for development into mPGES-1 inhibitors.

show abstract

mentioning

confidence: 99%

Investigation into Potent Inflammation Inhibitors from Traditional Chinese Medicine

et al. 2011

Self Cite

View full text Add to dashboard Cite

show abstract

Computer especially AI-assisted drug virtual screening and design in traditional Chinese medicine

et al. 2022

View full text Add to dashboard Cite

Targeting microsomal prostaglandin E₂synthase-1 (mPGES-1): the development of inhibitors as an alternative to non-steroidal anti-inflammatory drugs (NSAIDs)

Chen

Liu

et al. 2015

Med. Chem. Commun.

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Structure-based and ligand-based drug design for microsomal prostaglandin E synthase-1 inhibitors

Cited by 5 publications

References 47 publications

Investigation into Potent Inflammation Inhibitors from Traditional Chinese Medicine

Investigation into Potent Inflammation Inhibitors from Traditional Chinese Medicine

Computer especially AI-assisted drug virtual screening and design in traditional Chinese medicine

Targeting microsomal prostaglandin E₂synthase-1 (mPGES-1): the development of inhibitors as an alternative to non-steroidal anti-inflammatory drugs (NSAIDs)

Contact Info

Product

Resources

About

Structure-based and ligand-based drug design for microsomal prostaglandin E synthase-1 inhibitors

Cited by 5 publications

References 47 publications

Investigation into Potent Inflammation Inhibitors from Traditional Chinese Medicine

Investigation into Potent Inflammation Inhibitors from Traditional Chinese Medicine

Computer especially AI-assisted drug virtual screening and design in traditional Chinese medicine

Targeting microsomal prostaglandin E2synthase-1 (mPGES-1): the development of inhibitors as an alternative to non-steroidal anti-inflammatory drugs (NSAIDs)

Contact Info

Product

Resources

About

Targeting microsomal prostaglandin E₂synthase-1 (mPGES-1): the development of inhibitors as an alternative to non-steroidal anti-inflammatory drugs (NSAIDs)