UB Paderborn / Katalog / Suche / in CDI

Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM:QM Computations

Journal of chemical information and modeling, 2022-12, Vol.62 (24), p.6775-6787

2022

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Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives

International journal of molecular sciences, 2023-09, Vol.24 (18), p.14160

2023

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One-pot synthesis of oxazolidinones and five-membered cyclic carbonates from epoxides and chlorosulfonyl isocyanate: theoretical evidence for an asynchronous concerted pathway

Beilstein journal of organic chemistry, 2020-07, Vol.16 (1), p.1805-1819

2020

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In vitro and in silico investigation of inhibitory activities of 3-arylcoumarins and 3-phenylazo-4-hydroxycoumarin on MAO isoenzymes

Structural chemistry, 2023-10, Vol.34 (5), p.1715-1729

2023

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Synthesis of Tolmetin Hydrazide-Hydrazones and Discovery of a Potent Apoptosis Inducer in Colon Cancer Cells

Archiv der Pharmazie (Weinheim), 2015-10, Vol.348 (10), p.730-742

2015

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How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases

Computational and structural biotechnology journal, 2022-01, Vol.20, p.913-924

2022

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Design and Synthesis of Pyrrolotriazepine Derivatives: An Experimental and Computational Study

Journal of organic chemistry, 2013-06, Vol.78 (11), p.5184-5195

2013

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Computational modeling of the direct hydride transfer mechanism for the MAO catalyzed oxidation of phenethylamine and benzylamine: ONIOM (QM/QM) calculations

Journal of Neural Transmission, 2013-06, Vol.120 (6), p.937-945

2013

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Mechanistic insights into lysine-targeting covalent inhibition through a theoretical study of ester aminolysis

Organic & biomolecular chemistry, 2021-11, Vol.19 (45), p.9996-14

2021

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A comparative computational investigation on the proton and hydride transfer mechanisms of monoamine oxidase using model molecules

Computational biology and chemistry, 2013-12, Vol.47, p.181-191

2013

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Newly synthesized piperazine derivatives as tyrosinase inhibitors: in vitro and in silico studies

Journal of the Iranian Chemical Society, 2022-07, Vol.19 (7), p.2739-2748

2022

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Mechanisms of the Reaction between Polyhalogenated Nitrobutadienes and Electron-Deficient Anilines: Computational Modeling

Journal of organic chemistry, 2014-03, Vol.79 (5), p.2123-2138

2014

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Insight into the Thiol-yne Kinetics via a Computational Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-05, Vol.125 (17), p.3556-3568

2021

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Quantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compounds

Journal of enzyme inhibition and medicinal chemistry, 2014-02, Vol.29 (1), p.81-86

2014

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Stable hemiaminals from axially chiral pyridine compounds

Chirality (New York, N.Y.), 2023-06, Vol.35 (6), p.365-375

2023

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Insights into the binding mode of new N-substituted pyrazoline derivatives to MAO-A: docking and quantum chemical calculations

Journal of Neural Transmission, 2013-06, Vol.120 (6), p.859-862

2013

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Novel methoxyphenylthio-substituted phthalocyanines: synthesis, characterization, proton-transfer, and acid-sensing properties

New journal of chemistry, 2024-01, Vol.48 (4), p.1623-1633

2024

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Mechanistic Insights into the Reaction of N‐Propargylated Pyrrole‐ and Indole‐Carbaldehyde with Ammonia, Alkyl Amines, and Branched Amines: A Synthetic and Theoretical Investigation

European journal of organic chemistry, 2019-09, Vol.2019 (31-32), p.5261-5274

2019

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Computational insight into the phthalocyanine-DNA binding via docking and molecular dynamics simulations

Computational biology and chemistry, 2018-12, Vol.77, p.87-96

2018

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Identification of some novel amide conjugates as potent and gastric sparing anti-inflammatory agents: In vitro, in vivo, in silico studies and drug safety evaluation

Journal of molecular structure, 2023-08, Vol.1285, p.135521, Article 135521

2023

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Revisiting fish toxicity of active pharmaceutical ingredients: Mechanistic insights from integrated ligand-/structure-based assessments on acetylcholinesterase

Ecotoxicology and environmental safety, 2019-04, Vol.170, p.548-558

2019

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QSPR analysis of the toxicity of aromatic compounds to the algae ( Scenedesmus obliquus)

Chemosphere (Oxford), 2007-06, Vol.68 (4), p.695-702

2007

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Asymmetric synthesis, molecular modeling and biological evaluation of 5-methyl-3-aryloxazolidine-2,4-dione enantiomers as monoamine oxidase (MAO) inhibitors

Bioorganic chemistry, 2018-04, Vol.77, p.608-618

2018

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Synthesis of hydrazine containing piperazine or benzimidazole derivatives and their potential as α-amylase inhibitors by molecular docking, inhibition kinetics and in vitro cytotoxicity activity studies

Medicinal chemistry research, 2021, Vol.30 (10), p.1886-1904

2021

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A computational study on the amine-oxidation mechanism of monoamine oxidase: insight into the polar nucleophilic mechanism

Organic & biomolecular chemistry, 2006-02, Vol.4 (4), p.646-658

2006

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Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM:QM Computations

Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives

One-pot synthesis of oxazolidinones and five-membered cyclic carbonates from epoxides and chlorosulfonyl isocyanate: theoretical evidence for an asynchronous concerted pathway

In vitro and in silico investigation of inhibitory activities of 3-arylcoumarins and 3-phenylazo-4-hydroxycoumarin on MAO isoenzymes

Synthesis of Tolmetin Hydrazide-Hydrazones and Discovery of a Potent Apoptosis Inducer in Colon Cancer Cells

How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases

Design and Synthesis of Pyrrolotriazepine Derivatives: An Experimental and Computational Study

Computational modeling of the direct hydride transfer mechanism for the MAO catalyzed oxidation of phenethylamine and benzylamine: ONIOM (QM/QM) calculations

Mechanistic insights into lysine-targeting covalent inhibition through a theoretical study of ester aminolysis

A comparative computational investigation on the proton and hydride transfer mechanisms of monoamine oxidase using model molecules

Newly synthesized piperazine derivatives as tyrosinase inhibitors: in vitro and in silico studies

Mechanisms of the Reaction between Polyhalogenated Nitrobutadienes and Electron-Deficient Anilines: Computational Modeling

Insight into the Thiol-yne Kinetics via a Computational Approach

Quantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compounds

Stable hemiaminals from axially chiral pyridine compounds

Insights into the binding mode of new N-substituted pyrazoline derivatives to MAO-A: docking and quantum chemical calculations

Novel methoxyphenylthio-substituted phthalocyanines: synthesis, characterization, proton-transfer, and acid-sensing properties

Mechanistic Insights into the Reaction of N‐Propargylated Pyrrole‐ and Indole‐Carbaldehyde with Ammonia, Alkyl Amines, and Branched Amines: A Synthetic and Theoretical Investigation

Computational insight into the phthalocyanine-DNA binding via docking and molecular dynamics simulations

Identification of some novel amide conjugates as potent and gastric sparing anti-inflammatory agents: In vitro, in vivo, in silico studies and drug safety evaluation

Revisiting fish toxicity of active pharmaceutical ingredients: Mechanistic insights from integrated ligand-/structure-based assessments on acetylcholinesterase

QSPR analysis of the toxicity of aromatic compounds to the algae ( Scenedesmus obliquus)

Asymmetric synthesis, molecular modeling and biological evaluation of 5-methyl-3-aryloxazolidine-2,4-dione enantiomers as monoamine oxidase (MAO) inhibitors

Synthesis of hydrazine containing piperazine or benzimidazole derivatives and their potential as α-amylase inhibitors by molecular docking, inhibition kinetics and in vitro cytotoxicity activity studies

A computational study on the amine-oxidation mechanism of monoamine oxidase: insight into the polar nucleophilic mechanism

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