Dataset Information

Dvarak2020 - PXR targeting using microbial metabolite mimicry

ABSTRACT: this is a model in the PDB format.

SUBMITTER: Sandhya Kortagere

PROVIDER: MODEL2002050001 | BioModels | 2020-04-03

REPOSITORIES: BioModels

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			Action	DRS
	MODEL2002050001?filename=pxr-fkk5-docked.pdb	Other

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Publications

Targeting the pregnane X receptor using microbial metabolite mimicry.

Dvořák Zdeněk Z Kopp Felix F Costello Cait M CM Kemp Jazmin S JS Li Hao H Vrzalová Aneta A Štěpánková Martina M Bartoňková Iveta I Jiskrová Eva E Poulíková Karolína K Vyhlídalová Barbora B Nordstroem Lars U LU Karunaratne Chamini V CV Ranhotra Harmit S HS Mun Kyu Shik KS Naren Anjaparavanda P AP Murray Iain A IA Perdew Gary H GH Brtko Julius J Toporova Lucia L Schön Arne A Wallace Bret D BD Walton William G WG Redinbo Matthew R MR Sun Katherine K Beck Amanda A Kortagere Sandhya S Neary Michelle C MC Chandran Aneesh A Vishveshwara Saraswathi S Cavalluzzi Maria M MM Lentini Giovanni G Cui Julia Yue JY Gu Haiwei H March John C JC Chatterjee Shirshendu S Matson Adam A Wright Dennis D Flannigan Kyle L KL Hirota Simon A SA Sartor Ryan Balfour RB Mani Sridhar S

EMBO molecular medicine 20200310 4

The human PXR (pregnane X receptor), a master regulator of drug metabolism, has essential roles in intestinal homeostasis and abrogating inflammation. Existing PXR ligands have substantial off-target toxicity. Based on prior work that established microbial (indole) metabolites as PXR ligands, we proposed microbial metabolite mimicry as a novel strategy for drug discovery that allows exploiting previously unexplored parts of chemical space. Here, we report functionalized indole derivatives as fir ...[more]

PMID: 32153125

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