(Q43072779)

English

Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation distinguishes substrate from irreversible covalent inhibitors

scientific article published on 7 March 2013

In more languages

default for all languages

No label defined

No description defined

Statements

scholarly article

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation distinguishes substrate from irreversible covalent inhibitors (English)

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

0 references

quantum mechanics

0 references

1 reference

based on heuristic

inferred from title

1

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

3

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

7

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

Adrian J Mulholland

object named as

Adrian Mulholland

6

0 references

4

object named as

Giorgio Tarzia

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

Luigi Capoferri

2

object named as

Luigi Capoferri

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

author name string

Daniele Piomelli

5

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

language of work or name

0 references

publication date

7 March 2013

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

Journal of Medicinal Chemistry

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

56

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

6

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

2500-2512

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

All-atom empirical potential for molecular modeling and dynamics studies of proteins

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

The increasing role of QM/MM in drug discovery.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

A catalytic mechanism for cysteine N-terminal nucleophile hydrolases, as revealed by free energy simulations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

A practical guide to modelling enzyme-catalysed reactions

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Application of computational methods to the design of fatty acid amide hydrolase (FAAH) inhibitors based on a carbamic template structure

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

The discovery and development of inhibitors of fatty acid amide hydrolase (FAAH).

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Mechanistic and pharmacological characterization of PF-04457845: a highly potent and selective fatty acid amide hydrolase inhibitor that reduces inflammatory and noninflammatory pain

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Bridging quantum mechanics and structure-based drug design

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Anandamide suppresses pain initiation through a peripheral endocannabinoid mechanism.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Crystal Structure of Fatty Acid Amide Hydrolase Bound to the Carbamate Inhibitor URB597: Discovery of a Deacylating Water Molecule and Insight into Enzyme Inactivation

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Discovery and development of endocannabinoid-hydrolyzing enzyme inhibitors

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

FAAH and MAGL inhibitors: therapeutic opportunities from regulating endocannabinoid levels

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

CHARMM: the biomolecular simulation program

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Insights into the mechanism and inhibition of fatty acid amide hydrolase from quantum mechanics/molecular mechanics (QM/MM) modelling.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

QM/MM methods for biomolecular systems

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Computational enzymology: insight into biological catalysts from modelling

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Discovery and development of fatty acid amide hydrolase (FAAH) inhibitors

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Structure-guided inhibitor design for human FAAH by interspecies active site conversion

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Overview of the chemical families of fatty acid amide hydrolase and monoacylglycerol lipase inhibitors

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Novel mechanistic class of fatty acid amide hydrolase inhibitors with remarkable selectivity

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Fatty acid amide hydrolase: from characterization to therapeutics

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Analgesic actions of N-arachidonoyl-serotonin, a fatty acid amide hydrolase inhibitor with antagonistic activity at vanilloid TRPV1 receptors

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Target-related applications of first principles quantum chemical methods in drug design

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Pharmacological profile of the selective FAAH inhibitor KDS-4103 (URB597).

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Antidepressant-like activity and modulation of brain monoaminergic transmission by blockade of anandamide hydrolysis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Mechanism of carbamate inactivation of FAAH: implications for the design of covalent inhibitors and in vivo functional probes for enzymes

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Modelling enzyme reaction mechanisms, specificity and catalysis.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Focus on the three key enzymes hydrolysing endocannabinoids as new drug targets

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

The endocannabinoid system: drug targets, lead compounds, and potential therapeutic applications

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

The endocannabinoid system: a drug discovery perspective.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Structure and function of fatty acid amide hydrolase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Cyclohexylcarbamic acid 3'- or 4'-substituted biphenyl-3-yl esters as fatty acid amide hydrolase inhibitors: synthesis, quantitative structure-activity relationships, and molecular modeling studies

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

The molecular logic of endocannabinoid signalling

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Fatty acid amide hydrolase: an emerging therapeutic target in the endocannabinoid system

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Evidence for distinct roles in catalysis for residues of the serine-serine-lysine catalytic triad of fatty acid amide hydrolase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Computer simulations of enzyme catalysis: methods, progress, and insights

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Modulation of anxiety through blockade of anandamide hydrolysis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Clarifying the catalytic roles of conserved residues in the amidase signature family

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Chemical and mutagenic investigations of fatty acid amide hydrolase: evidence for a family of serine hydrolases with distinct catalytic properties

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Molecular characterization of an enzyme that degrades neuromodulatory fatty-acid amides

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

25 May 2018

Discovery of potent inhibitors of human and mouse fatty acid amide hydrolases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Molecular details from computational reaction dynamics for the cellobiohydrolase I glycosylation reaction

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Biochemical and biological properties of 4-(3-phenyl-[1,2,4] thiadiazol-5-yl)-piperazine-1-carboxylic acid phenylamide, a mechanism-based inhibitor of fatty acid amide hydrolase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Thiadiazolopiperazinyl ureas as inhibitors of fatty acid amide hydrolase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Identification of productive inhibitor binding orientation in fatty acid amide hydrolase (FAAH) by QM/MM mechanistic modelling

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Acylating agents as enzyme inhibitors and understanding their reactivity for drug design

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3724458

15 August 2018

Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Acetyl-CoA enolization in citrate synthase: a quantum mechanical/molecular mechanical (QM/MM) study

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Pharmacological tools in endocannabinoid neurobiology

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Computational enzymology

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Antibiotic deactivation by a dizinc beta-lactamase: mechanistic insights from QM/MM and DFT studies

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms

1 reference

https://pubmed.ncbi.nlm.nih.gov/23425199

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/JM301867X

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

13 November 2017

ResearchGate publication ID

0 references

Sitelinks

Wikipedia(0 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(0 entries)

Retrieved from "https://www.wikidata.org/w/index.php?title=Q43072779&oldid=1980077071"