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Flexibility in the Molecular Design of Acetylcholinesterase Reactivators: Probing Representative Conformations by Chemometric Techniques and Docking/QM Calculations

Letters in drug design & discovery, 2016-06, Vol.13 (5), p.360-371

2016

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Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase

Combinatorial chemistry & high throughput screening, 2016-01, Vol.19 (4), p.334-344

2016

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Assessing the Therapeutic and Toxicological Profile of Novel Acetylcholinesterase Reactivators: Value of In Silico And In Vitro Data

Current medicinal chemistry, 2023-01, Vol.30 (36), p.4149-4166

2023

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Enhanced Sampling in Molecular Dynamics Simulations: How Many MD Snapshots can be Needed to Reproduce the Biological Behavior?

Mini reviews in medicinal chemistry, 2024-01, Vol.24 (11), p.1063-1069

2024

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Does induced current density explain the C-H and C-F Perlin effects?

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (34), p.18622-18628

2019

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Value of Contrast-enhanced Magnetic Resonance Imaging (MRI) in the Diagnosis of Breast Cancer

Mini reviews in medicinal chemistry, 2022-01, Vol.22 (6), p.865-872

2022

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Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents

Journal of biomolecular structure & dynamics, 2015-09, Vol.33 (9), p.2048-2058

2015

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The Role of Intramolecular Interactions on the Bioactive Conformation of Epinephrine

Molecular informatics, 2019-06, Vol.38 (6), p.e1800167-n/a

2019

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Insights into the Drug Repositioning Applied to the Alzheimer's Disease Treatment and Future Perspectives

Current Alzheimer research, 2018-01, Vol.15 (12), p.1161-1178

2018

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Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016-2019)

Biomolecules (Basel, Switzerland), 2020-03, Vol.10 (3), p.436

2020

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QSAR analysis of nicotinamidic compounds and design of potential Bruton's tyrosine kinase (Btk) inhibitors

Journal of biomolecular structure & dynamics, 2016-07, Vol.34 (7), p.1421-1440

2016

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Detection of Chemical Weapon Agents Using Spectroscopic Probes: A Computational Study

Journal of chemistry, 2020-04, Vol.2020 (2020), p.1-11

2020

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In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil

Bioorganic & medicinal chemistry, 2008-08, Vol.16 (16), p.7599-7606

2008

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Future Therapeutic Perspectives into the Alzheimer's Disease Targeting the Oxidative Stress Hypothesis

Molecules (Basel, Switzerland), 2019-12, Vol.24 (23), p.4410

2019

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QSAR and docking studies of HCV NS3 serine protease inhibitors

Medicinal chemistry (Shp-sariqah, United Arab Emirates), 2013-09, Vol.9 (6), p.774-805

2013

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Fluorinated benzoxazinones designed via MIA‐QSAR, docking and molecular dynamics as protoporphyrinogen IX oxidase inhibitors

Journal of the science of food and agriculture, 2024-07, Vol.104 (9), p.5326-5337

2024

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Recent Developments in Metal-Based Drugs and Chelating Agents for Neurodegenerative Diseases Treatments

International journal of molecular sciences, 2019-04, Vol.20 (8), p.1829

2019

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Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families

Journal of chemical theory and computation, 2022-10, Vol.18 (10), p.5810-5818

2022

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Use of Ethylenediaminetetraacetic Acid as a Scavenger for Chromium from “Wet Blue” Leather Waste: Thermodynamic and Kinetics Parameters

Journal of chemistry, 2014-01, Vol.2014 (2014), p.1-8

2014

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Multivariate image analysis applied to quantitative structure–activity relationships and docking studies of recent hydroxyphenylpyruvate deoxygenase inhibitors

Journal of the science of food and agriculture, 2023-08, Vol.103 (11), p.5231-5241

2023

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Carbon increase and soil physical improvement in an onion no-tillage system

Revista Brasileira de ciências agrárias, 2021-06, Vol.16 (2), p.1-8

2021

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Vanadium complex as a potential modulator of the autophagic mechanism through proteins PI3K and ULK1: development, validation and biological implications of a specific force field for [VO(bpy)2Cl]

Journal of biomolecular structure & dynamics, 2024-11, Vol.42 (17), p.9118-9132

2024

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In Silico Study of Leishmania donovani α-β Tubulin and Inhibitors

Journal of chemistry, 2014-01, Vol.2014 (2014), p.1-8

2014

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Computer-Assisted Improvement of Sulfonylureas with Antifungal Properties and Limited Herbicidal Activity: Potential Application in Forage Conservation

Journal of agricultural and food chemistry, 2022-03, Vol.70 (10), p.3321-3330

2022

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Características da Espiga do Milho Doce Produzido sob Diferentes Lâminas de Irrigação e Doses Nitrogenadas

Engenharia na agricultura, 2016-02, Vol.24 (1), p.50-62

2016

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Flexibility in the Molecular Design of Acetylcholinesterase Reactivators: Probing Representative Conformations by Chemometric Techniques and Docking/QM Calculations

Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase

Assessing the Therapeutic and Toxicological Profile of Novel Acetylcholinesterase Reactivators: Value of In Silico And In Vitro Data

Enhanced Sampling in Molecular Dynamics Simulations: How Many MD Snapshots can be Needed to Reproduce the Biological Behavior?

Does induced current density explain the C-H and C-F Perlin effects?

Value of Contrast-enhanced Magnetic Resonance Imaging (MRI) in the Diagnosis of Breast Cancer

Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents

The Role of Intramolecular Interactions on the Bioactive Conformation of Epinephrine

Insights into the Drug Repositioning Applied to the Alzheimer's Disease Treatment and Future Perspectives

Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016-2019)

QSAR analysis of nicotinamidic compounds and design of potential Bruton's tyrosine kinase (Btk) inhibitors

Detection of Chemical Weapon Agents Using Spectroscopic Probes: A Computational Study

In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil

Future Therapeutic Perspectives into the Alzheimer's Disease Targeting the Oxidative Stress Hypothesis

QSAR and docking studies of HCV NS3 serine protease inhibitors

Fluorinated benzoxazinones designed via MIA‐QSAR, docking and molecular dynamics as protoporphyrinogen IX oxidase inhibitors

Recent Developments in Metal-Based Drugs and Chelating Agents for Neurodegenerative Diseases Treatments

Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families

Use of Ethylenediaminetetraacetic Acid as a Scavenger for Chromium from “Wet Blue” Leather Waste: Thermodynamic and Kinetics Parameters

Multivariate image analysis applied to quantitative structure–activity relationships and docking studies of recent hydroxyphenylpyruvate deoxygenase inhibitors

Carbon increase and soil physical improvement in an onion no-tillage system

Vanadium complex as a potential modulator of the autophagic mechanism through proteins PI3K and ULK1: development, validation and biological implications of a specific force field for [VO(bpy)2Cl]

In Silico Study of Leishmania donovani α-β Tubulin and Inhibitors

Computer-Assisted Improvement of Sulfonylureas with Antifungal Properties and Limited Herbicidal Activity: Potential Application in Forage Conservation

Características da Espiga do Milho Doce Produzido sob Diferentes Lâminas de Irrigação e Doses Nitrogenadas

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