Mechanistic Modeling of Monoglyceride Lipase Covalent Modification Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors with High and Low Potency

Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure–Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies

(2021) Sascha Jung et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl Moiety

(2021) Shuhei Ikeda et al.   JOURNAL OF MEDICINAL CHEMISTRY

Monoacylglycerol Lipase Inhibition in Tourette Syndrome: A 12‐Week, Randomized, Controlled Study

(2021) Kirsten R. Müller‐Vahl et al.   MOVEMENT DISORDERS

Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton’s Tyrosine Kinase

(2021) Ernest Awoonor-Williams et al.   Journal of Chemical Information and Modeling

ON THE ASSESSMENT OF THE CRUZAIN CYSTEINE PROTEASE REVERSIBLE AND IRREVERSIBLE COVALENT INHIBITION MECHANISM

(2020) José Rogério A. Silva et al.   Journal of Chemical Information and Modeling

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

(2020) Viivi H. A. Hirvonen et al.   ACS Catalysis

An updated patent review of monoacylglycerol lipase (MAGL) inhibitors (2018-present)

(2020) Giulia Bononi et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

N-Acylethanolamine Acid Amidase (NAAA): Mechanism of Palmitoylethanolamide Hydrolysis Revealed by Mechanistic Simulations

(2020) Laura Scalvini et al.   ACS Catalysis

Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations

(2020) Levente M. Mihalovits et al.   Journal of Chemical Information and Modeling

Optimization of a Benzoylpiperidine Class Identifies a Highly Potent and Selective Reversible Monoacylglycerol Lipase (MAGL) Inhibitor

(2019) Carlotta Granchi et al.   JOURNAL OF MEDICINAL CHEMISTRY

N-Acyl pyrazoles: Effective and tunable inhibitors of serine hydrolases

(2019) Katerina Otrubova et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Examining Product Specificity in Protein Arginine Methyltransferase 7 (PRMT7) Using Quantum and Molecular Mechanical Simulations

(2019) Abhishek Thakur et al.   Journal of Chemical Information and Modeling

Structure Kinetics Relationships and Molecular Dynamics Show Crucial Role for Heterocycle Leaving Group in Irreversible Diacylglycerol Lipase Inhibitors

(2019) Antonius P.A. Janssen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Benzisothiazolinone Derivatives as Potent Allosteric Monoacylglycerol Lipase Inhibitors That Functionally Mimic Sulfenylation of Regulatory Cysteines

(2019) Riccardo Castelli et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Trifluoromethyl Glycol Carbamates as Potent and Selective Covalent Monoacylglycerol Lipase (MAGL) Inhibitors for Treatment of Neuroinflammation

(2018) Laura A. McAllister et al.   JOURNAL OF MEDICINAL CHEMISTRY

Neuroprotective Effects of MAGL (Monoacylglycerol Lipase) Inhibitors in Experimental Ischemic Stroke

(2018) Sang-Ho Choi et al.   STROKE

Dynamical origins of heat capacity changes in enzyme-catalysed reactions

(2018) Marc W. van der Kamp et al.   Nature Communications

Effects of Distal Mutations on the Structure, Dynamics and Catalysis of Human Monoacylglycerol Lipase

(2018) Sergiy Tyukhtenko et al.   Scientific Reports

Monoacylglycerol lipase (MAGL) as a promising therapeutic target

(2018) Ana Gil-Ordóñez et al.   BIOCHEMICAL PHARMACOLOGY

Identification of ABX-1431, a Selective Inhibitor of Monoacylglycerol Lipase and Clinical Candidate for Treatment of Neurological Disorders

(2018) Justin S. Cisar et al.   JOURNAL OF MEDICINAL CHEMISTRY

Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles

(2018) Alberto Monteiro Dos Santos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A patent review of Monoacylglycerol Lipase (MAGL) inhibitors (2013-2017)

(2017) Carlotta Granchi et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

(2017) Maja Gruden et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Azetidine and Piperidine Carbamates as Efficient, Covalent Inhibitors of Monoacylglycerol Lipase

(2017) Christopher R. Butler et al.   JOURNAL OF MEDICINAL CHEMISTRY

Elucidation of the E-Amide Preference of N-Acyl Azoles

(2017) Yuka Takahashi et al.   JOURNAL OF ORGANIC CHEMISTRY

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

(2016) Anders S. Christensen et al.   CHEMICAL REVIEWS

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model

(2016) Karl T. Debiec et al.   Journal of Chemical Theory and Computation

Development and Pharmacological Characterization of Selective Blockers of 2-Arachidonoyl Glycerol Degradation with Efficacy in Rodent Models of Multiple Sclerosis and Pain

(2016) Margherita Brindisi et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Self-Activated Mechanism for Nucleic Acid Polymerization Catalyzed by DNA/RNA Polymerases

(2016) Vito Genna et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards a barrier height benchmark set for biologically relevant systems

(2016) Jimmy C. Kromann et al.   PeerJ

Free-energy studies reveal a possible mechanism for oxidation-dependent inhibition of MGL

(2016) Laura Scalvini et al.   Scientific Reports

Specific Inter-residue Interactions as Determinants of Human Monoacylglycerol Lipase Catalytic Competency

(2015) Sergiy Tyukhtenko et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

How the Same Core Catalytic Machinery Catalyzes 17 Different Reactions: the Serine-Histidine-Aspartate Catalytic Triad of α/β-Hydrolase Fold Enzymes

(2015) Alissa Rauwerdink et al.   ACS Catalysis

Discovery libraries targeting the major enzyme classes: The serine hydrolases

(2014) Katerina Otrubova et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases

(2014) Ewa I. Chudyk et al.   CHEMICAL COMMUNICATIONS

QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214

(2014) Jitrayut Jitonnom et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Piperazine and Piperidine Triazole Ureas as Ultrapotent and Highly Selective Inhibitors of Monoacylglycerol Lipase

(2013) Niina Aaltonen et al.   CHEMISTRY & BIOLOGY

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantum Mechanics/Molecular Mechanics Modeling of Fatty Acid Amide Hydrolase Reactivation Distinguishes Substrate from Irreversible Covalent Inhibitors

(2013) Alessio Lodola et al.   JOURNAL OF MEDICINAL CHEMISTRY

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Covalent Inhibitors of Fatty Acid Amide Hydrolase: A Rationale for the Activity of Piperidine and Piperazine Aryl Ureas

(2011) Giulia Palermo et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2011) Luigi Capoferri et al.   JOURNAL OF MOLECULAR MODELING

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

Crystal Structure of the Human Monoacylglycerol Lipase, a Key Actor in Endocannabinoid Signaling

(2009) Geoffray Labar et al.   CHEMBIOCHEM

Structural Basis for Human Monoglyceride Lipase Inhibition

(2009) T. Bertrand et al.   JOURNAL OF MOLECULAR BIOLOGY

Structural Reorganization and Preorganization in Enzyme Active Sites: Comparisons of Experimental and Theoretically Ideal Active Site Geometries in the Multistep Serine Esterase Reaction Cycle

(2008) Adam J. T. Smith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective blockade of 2-arachidonoylglycerol hydrolysis produces cannabinoid behavioral effects

(2008) Jonathan Z Long et al.   Nature Chemical Biology

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY