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Progress of the "Molecular Informatics" Section in 2022

International journal of molecular sciences, 2023-05, Vol.24 (11), p.9442

Rescifina, Antonio

2023

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Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study

Marine drugs, 2020-04, Vol.18 (4), p.225

2020

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Artificial Intelligence Technologies for COVID-19 De Novo Drug Design

International journal of molecular sciences, 2022-03, Vol.23 (6), p.3261

2022

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New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine

International journal of molecular sciences, 2020-08, Vol.21 (16), p.5856

2020

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Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis

Molecules (Basel, Switzerland), 2018-08, Vol.23 (9), p.2183

2018

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Synergic Interplay Between Halogen Bonding and Hydrogen Bonding in the Activation of a Neutral Substrate in a Nanoconfined Space

Angewandte Chemie International Edition, 2020-01, Vol.59 (2), p.811-818

International ed. in English, 2020

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Targeting the SARS-CoV-2 HR1 with Small Molecules as Inhibitors of the Fusion Process

International journal of molecular sciences, 2022-09, Vol.23 (17), p.10067

2022

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Mild Friedel–Crafts Reactions inside a Hexameric Resorcinarene Capsule: C−Cl Bond Activation through Hydrogen Bonding to Bridging Water Molecules

Angewandte Chemie International Edition, 2018-05, Vol.57 (19), p.5423-5428

International ed. in English, 2018

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Structure-Based Approach for the Prediction of Mu-opioid Binding Affinity of Unclassified Designer Fentanyl-Like Molecules

International journal of molecular sciences, 2019-05, Vol.20 (9), p.2311

2019

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Green Efficient One-Pot Synthesis and Separation of Nitrones in Water Assisted by a Self-Assembled Nanoreactor

International journal of molecular sciences, 2021-12, Vol.23 (1), p.236

2021

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1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study

International journal of molecular sciences, 2023-01, Vol.24 (2), p.1425

2023

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Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors

Molecules (Basel, Switzerland), 2023-03, Vol.28 (6), p.2731

2023

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Computer-Assisted Design of Peptide-Based Radiotracers

International journal of molecular sciences, 2023-04, Vol.24 (7), p.6856

2023

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Computational Tools in the Discovery of FABP4 Ligands: A Statistical and Molecular Modeling Approach

Marine drugs, 2019-10, Vol.17 (11), p.624

2019

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An Integrated Pharmacophore/Docking/3D-QSAR Approach to Screening a Large Library of Products in Search of Future Botulinum Neurotoxin A Inhibitors

International journal of molecular sciences, 2020-12, Vol.21 (24), p.9470

2020

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Progress in the development of more effective and safer analgesics for pain management

European journal of medicinal chemistry, 2019-12, Vol.183, p.111701, Article 111701

2019

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Natural Substances in the Fight of SARS-CoV-2: A Critical Evaluation Resulting from the Cross-Fertilization of Molecular Modeling Data with the Pharmacological Aspects

Current medicinal chemistry, 2021-01, Vol.28 (40), p.8333-8383

2021

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A Structure- and Ligand-Based Virtual Screening of a Database of "Small" Marine Natural Products for the Identification of "Blue" Sigma-2 Receptor Ligands

Marine drugs, 2018-10, Vol.16 (10), p.384

2018

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A Rare Natural Benzo[k,l]xanthene as a Turn-Off Fluorescent Sensor for Cu2+ Ion

International journal of molecular sciences, 2020-09, Vol.21 (18), p.6933

2020

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Hydroxamic Acid-Based Histone Deacetylase (HDAC) Inhibitors Bearing a Pyrazole Scaffold and a Cinnamoyl Linker

International journal of molecular sciences, 2019-02, Vol.20 (4), p.945

2019

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Metabolic Characterization of Supernatants Produced by Lactobacillus spp. With in vitro Anti- Legionella Activity

Frontiers in microbiology, 2019-06, Vol.10, p.1403-1403

2019

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Pseudo-Dipeptide Bearing α,α-Difluoromethyl Ketone Moiety as Electrophilic Warhead with Activity against Coronaviruses

International journal of molecular sciences, 2021-01, Vol.22 (3), p.1398

2021

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CYP7B1 as a Biomarker for Prostate Cancer Risk and Progression: Metabolic and Oncogenic Signatures (Diagnostic Immunohistochemistry Analysis by Tissue Microarray in Prostate Cancer Patients-Diamond Study)

International journal of molecular sciences, 2024-05, Vol.25 (9), p.4762

2024

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Fourfold Filtered Statistical/Computational Approach for the Identification of Imidazole Compounds as HO-1 Inhibitors from Natural Products

Marine drugs, 2019-02, Vol.17 (2), p.113

2019

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Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines

International journal of molecular sciences, 2022-10, Vol.23 (20), p.12363

2022

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Progress of the "Molecular Informatics" Section in 2022

Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study

Artificial Intelligence Technologies for COVID-19 De Novo Drug Design

New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine

Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis

Synergic Interplay Between Halogen Bonding and Hydrogen Bonding in the Activation of a Neutral Substrate in a Nanoconfined Space

Targeting the SARS-CoV-2 HR1 with Small Molecules as Inhibitors of the Fusion Process

Mild Friedel–Crafts Reactions inside a Hexameric Resorcinarene Capsule: C−Cl Bond Activation through Hydrogen Bonding to Bridging Water Molecules

Structure-Based Approach for the Prediction of Mu-opioid Binding Affinity of Unclassified Designer Fentanyl-Like Molecules

Green Efficient One-Pot Synthesis and Separation of Nitrones in Water Assisted by a Self-Assembled Nanoreactor

1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study

Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors

Computer-Assisted Design of Peptide-Based Radiotracers

Computational Tools in the Discovery of FABP4 Ligands: A Statistical and Molecular Modeling Approach

An Integrated Pharmacophore/Docking/3D-QSAR Approach to Screening a Large Library of Products in Search of Future Botulinum Neurotoxin A Inhibitors

Progress in the development of more effective and safer analgesics for pain management

Natural Substances in the Fight of SARS-CoV-2: A Critical Evaluation Resulting from the Cross-Fertilization of Molecular Modeling Data with the Pharmacological Aspects

A Structure- and Ligand-Based Virtual Screening of a Database of "Small" Marine Natural Products for the Identification of "Blue" Sigma-2 Receptor Ligands

A Rare Natural Benzo[k,l]xanthene as a Turn-Off Fluorescent Sensor for Cu2+ Ion

Hydroxamic Acid-Based Histone Deacetylase (HDAC) Inhibitors Bearing a Pyrazole Scaffold and a Cinnamoyl Linker

Metabolic Characterization of Supernatants Produced by Lactobacillus spp. With in vitro Anti- Legionella Activity

Pseudo-Dipeptide Bearing α,α-Difluoromethyl Ketone Moiety as Electrophilic Warhead with Activity against Coronaviruses

CYP7B1 as a Biomarker for Prostate Cancer Risk and Progression: Metabolic and Oncogenic Signatures (Diagnostic Immunohistochemistry Analysis by Tissue Microarray in Prostate Cancer Patients-Diamond Study)

Fourfold Filtered Statistical/Computational Approach for the Identification of Imidazole Compounds as HO-1 Inhibitors from Natural Products

Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines

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