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Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein–Peptide Data Set

Journal of chemical information and modeling, 2020-02, Vol.60 (2), p.667-683

2020

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Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges

Frontiers in pharmacology, 2018-09, Vol.9, p.1089-1089

2018

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New machine learning and physics-based scoring functions for drug discovery

Scientific reports, 2021-02, Vol.11 (1), p.3198-19, Article 3198

2021

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Receptor–ligand molecular docking

Biophysical reviews, 2014-03, Vol.6 (1), p.75-87

2014

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Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants

Scientific reports, 2021-03, Vol.11 (1), p.5543-5543, Article 5543

2021

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Design, Synthesis and Biological Evaluation of Novel Triazole N -acylhydrazone Hybrids for Alzheimer's Disease

Molecules (Basel, Switzerland), 2020-07, Vol.25 (14), p.3165

2020

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Design, synthesis and evaluation of novel feruloyl-donepezil hybrids as potential multitarget drugs for the treatment of Alzheimer's disease

European journal of medicinal chemistry, 2017-04, Vol.130, p.440-457

2017

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Multi-and many-objective optimization: present and future in de novo drug design

Frontiers in chemistry, 2023-12, Vol.11, p.1288626-1288626

2023

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Isobenzofuran-1(3H)-ones as new tyrosinase inhibitors: Biological activity and interaction studies by molecular docking and NMR

Biochimica et biophysica acta. Proteins and proteomics, 2021-02, Vol.1869 (2), p.140580-140580, Article 140580

2021

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Design, synthesis, cholinesterase inhibition and molecular modelling study of novel tacrine hybrids with carbohydrate derivatives

Bioorganic & medicinal chemistry, 2018-11, Vol.26 (20), p.5566-5577

2018

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Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling

Journal of the Brazilian Chemical Society, 2021-06, Vol.32 (6), p.1173-1185

2021

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An Expedient Synthesis of Tacrine-Squaric Hybrids as Potent, Selective and Dual‑Binding Cholinesterase Inhibitors

Journal of the Brazilian Chemical Society, 2020-05, Vol.31 (5), p.857-866

2020

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Discovery of naphthyl‐N‐acylhydrazone p38α MAPK inhibitors with in vivo anti‐inflammatory and anti‐TNF‐α activity

Chemical biology & drug design, 2018-02, Vol.91 (2), p.391-397

2018

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Chiral Bistacrine Analogues: Synthesis, Cholinesterase Inhibitory Activity and a Molecular Modeling Approach

Journal of the Brazilian Chemical Society, 2017-11, Vol.28 (11), p.2218-2228

2017

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Structural modeling and docking studies of ribose 5-phosphate isomerase from Leishmania major and Homo sapiens: A comparative analysis for Leishmaniasis treatment

Journal of molecular graphics & modelling, 2015-02, Vol.55, p.134-147

2015

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LASSBio-1829 Hydrochloride: Development of a New Orally Active N-Acylhydrazone IKK2 Inhibitor with Anti-inflammatory Properties

ChemMedChem, 2016-01, Vol.11 (2), p.234-244

2016

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Synthesis of new lophine-carbohydrate hybrids as cholinesterase inhibitors: cytotoxicity evaluation and molecular modeling

MedChemComm, 2019-12, Vol.1 (12), p.289-211

2019

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Anti-Restriction Gene Homologs Are Highly Represented in Methicillin-Resistant and Multidrug-Resistant Staphylococcus aureus ST239 and ST398: Implications for Resistance Gene Acquisitions

Antibiotics (Basel), 2022-09, Vol.11 (9), p.1217

2022

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A FORMAÇÃO DOCENTE PARA A EDUCAÇÃO PROFISSIONAL TÉCNICA E SUA INFLUÊNCIA NA ATUAÇÃO DOS PROFESSORES DO INSTITUTO FEDERAL DO AMAPÁ – CAMPUS MACAPÁ: UM ESTUDO DE CASO

Holos (Natal, RN), 2017-12, Vol.7, p.238-252

2017

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DockThor-VS: A Free Platform for Receptor-Ligand Virtual Screening

Journal of molecular biology, 2024-03, p.168548, Article 168548

2024

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Analysis of a novel class A β-lactamase OKP-B-6 of Klebsiella quasipneumoniae: structural characterisation and interaction with commercially available drugs

Memórias do Instituto Oswaldo Cruz, 2022-01, Vol.117, p.e220102-e220102

2022

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Synthesis and biological evaluation of 4-hydroxy-methylpiperidinyl-N-benzyl-acylarylhydrazone hybrids designed as novel multifunctional drug candidates for Alzheimer’s disease

Bioorganic & medicinal chemistry, 2022-10, Vol.71, p.116952-116952, Article 116952

2022

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Design, synthesis and pharmacological evaluation of N-benzyl-piperidinyl-aryl-acylhydrazone derivatives as donepezil hybrids: Discovery of novel multi-target anti-alzheimer prototype drug candidates

European journal of medicinal chemistry, 2018-03, Vol.147, p.48-65

2018

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Cinnamoyl-N-Acylhydrazone-Donepezil Hybrids: Synthesis and Evaluation of Novel Multifunctional Ligands Against Neurodegenerative Diseases

Neurochemical research, 2020-12, Vol.45 (12), p.3003-3020

2020

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Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein–Peptide Data Set

Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges

New machine learning and physics-based scoring functions for drug discovery

Receptor–ligand molecular docking

Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants

Design, Synthesis and Biological Evaluation of Novel Triazole N -acylhydrazone Hybrids for Alzheimer's Disease

Design, synthesis and evaluation of novel feruloyl-donepezil hybrids as potential multitarget drugs for the treatment of Alzheimer's disease

Multi-and many-objective optimization: present and future in de novo drug design

Isobenzofuran-1(3H)-ones as new tyrosinase inhibitors: Biological activity and interaction studies by molecular docking and NMR

Design, synthesis, cholinesterase inhibition and molecular modelling study of novel tacrine hybrids with carbohydrate derivatives

Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling

An Expedient Synthesis of Tacrine-Squaric Hybrids as Potent, Selective and Dual‑Binding Cholinesterase Inhibitors

Discovery of naphthyl‐N‐acylhydrazone p38α MAPK inhibitors with in vivo anti‐inflammatory and anti‐TNF‐α activity

Chiral Bistacrine Analogues: Synthesis, Cholinesterase Inhibitory Activity and a Molecular Modeling Approach

Structural modeling and docking studies of ribose 5-phosphate isomerase from Leishmania major and Homo sapiens: A comparative analysis for Leishmaniasis treatment

LASSBio-1829 Hydrochloride: Development of a New Orally Active N-Acylhydrazone IKK2 Inhibitor with Anti-inflammatory Properties

Synthesis of new lophine-carbohydrate hybrids as cholinesterase inhibitors: cytotoxicity evaluation and molecular modeling

Design, synthesis, and biological evaluation of new thalidomide-donepezil hybrids as neuroprotective agents targeting cholinesterases and neuroinflammation

Anti-Restriction Gene Homologs Are Highly Represented in Methicillin-Resistant and Multidrug-Resistant Staphylococcus aureus ST239 and ST398: Implications for Resistance Gene Acquisitions

A FORMAÇÃO DOCENTE PARA A EDUCAÇÃO PROFISSIONAL TÉCNICA E SUA INFLUÊNCIA NA ATUAÇÃO DOS PROFESSORES DO INSTITUTO FEDERAL DO AMAPÁ – CAMPUS MACAPÁ: UM ESTUDO DE CASO

DockThor-VS: A Free Platform for Receptor-Ligand Virtual Screening

Analysis of a novel class A β-lactamase OKP-B-6 of Klebsiella quasipneumoniae: structural characterisation and interaction with commercially available drugs

Synthesis and biological evaluation of 4-hydroxy-methylpiperidinyl-N-benzyl-acylarylhydrazone hybrids designed as novel multifunctional drug candidates for Alzheimer’s disease

Design, synthesis and pharmacological evaluation of N-benzyl-piperidinyl-aryl-acylhydrazone derivatives as donepezil hybrids: Discovery of novel multi-target anti-alzheimer prototype drug candidates

Cinnamoyl-N-Acylhydrazone-Donepezil Hybrids: Synthesis and Evaluation of Novel Multifunctional Ligands Against Neurodegenerative Diseases

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