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Challenge of Atropisomerism in Drug Discovery

Angewandte Chemie (International ed.), 2009-01, Vol.48 (35), p.6398-6401

2009

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Drug Self-Aggregation into Nano-Entities Has the Potential to Induce Immune Responses

Molecular pharmaceutics, 2023-08, Vol.20 (8), p.4031-4040

2023

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Assessing Atropisomer Axial Chirality in Drug Discovery and Development

Journal of medicinal chemistry, 2011-10, Vol.54 (20), p.7005-7022

2011

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Revealing Atropisomer Axial Chirality in Drug Discovery

ChemMedChem, 2011-03, Vol.6 (3), p.505-513

2011

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Dynamic microfluidic single-cell screening identifies pheno-tuning compounds to potentiate tuberculosis therapy

Nature communications, 2024-05, Vol.15 (1), p.4175-4175, Article 4175

2024

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NMR spectroscopy can help accelerate antiviral drug discovery programs

Microbes and infection, 2024, p.105297-105297, Article 105297

2024

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Exposing Small-Molecule Nanoentities by a Nuclear Magnetic Resonance Relaxation Assay

Journal of medicinal chemistry, 2019-09, Vol.62 (17), p.7885-7896

2019

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NMR strategies to support medicinal chemistry workflows for primary structure determination

Bioorganic & medicinal chemistry letters, 2017-01, Vol.27 (2), p.242-247

2017

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Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings

Bioorganic & medicinal chemistry letters, 2023-10, Vol.95, p.129488-129488, Article 129488

2023

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A Multi-epitope Vaccine Candidate Against Bolivian Hemorrhagic fever Caused by Machupo Virus

Applied biochemistry and biotechnology, 2024-04, Vol.196 (4), p.2137-2160

2024

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Structure-thermodynamics-relationships of hepatitis C viral NS3 protease inhibitors

European journal of medicinal chemistry, 2020-04, Vol.192, p.112195-112195, Article 112195

2020

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Probing the free-state solution behavior of drugs and their tendencies to self-aggregate into nano-entities

Nature protocols, 2021-11, Vol.16 (11), p.5250-5273

2021

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Fragment-Based Phenotypic Lead Discovery To Identify New Drug Seeds That Target Infectious Diseases

ACS chemical biology, 2021-11, Vol.16 (11), p.2158-2163

2021

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Practical Considerations and Guidelines for Spectral Referencing for Fluorine NMR Ligand Screening

ACS omega, 2022-04, Vol.7 (15), p.13155-13163

2022

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Robust Strategy for Hit-to-Lead Discovery: NMR for SAR

Journal of medicinal chemistry, 2023-10, Vol.66 (19), p.13416-13427

2023

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N-Phenylpyridine-3-Carboxamide and 6-Acetyl-1H-Indazole Inhibit the RNA Replication Step of the Dengue Virus Life Cycle

Antimicrobial agents and chemotherapy, 2023-02, Vol.67 (2), p.e0133122-e0133122

2023

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Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study

Biomolecules (Basel, Switzerland), 2020-01, Vol.10 (2), p.192

2020

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Molecular modeling of Mannich phenols as reactivators of human acetylcholinesterase inhibited by A-series nerve agents

Chemico-biological interactions, 2023-09, Vol.382, p.110622-110622, Article 110622

2023

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Monitoring Drug Self-Aggregation and Potential for Promiscuity in Off-Target In Vitro Pharmacology Screens by a Practical NMR Strategy

Journal of medicinal chemistry, 2013-09, Vol.56 (17), p.7073-7083

2013

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Ligand Bioactive Conformation Plays a Critical Role in the Design of Drugs That Target the Hepatitis C Virus NS3 Protease

Journal of medicinal chemistry, 2014-03, Vol.57 (5), p.1777-1789

2014

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Jumping from Fragment to Drug via Smart Scaffolds

ChemMedChem, 2022-05, Vol.17 (10), p.e202200092-n/a

2022

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Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors

Toxins, 2020-11, Vol.12 (12), p.746

2020

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Synthesis of NSC 106084 and NSC 14778 and evaluation of their DNMT inhibitory activity

Bioorganic & medicinal chemistry letters, 2019-03, Vol.29 (6), p.826-831

2019

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Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19

Journal of molecular modeling, 2022-12, Vol.28 (12), p.380-380, Article 380

2022

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Computational design of candidate multi-epitope vaccine against SARS-CoV-2 targeting structural (S and N) and non-structural (NSP3 and NSP12) proteins

Journal of biomolecular structure & dynamics, 2023-12, Vol.41 (22), p.13348-13367

2023

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Challenge of Atropisomerism in Drug Discovery

Drug Self-Aggregation into Nano-Entities Has the Potential to Induce Immune Responses

Assessing Atropisomer Axial Chirality in Drug Discovery and Development

Revealing Atropisomer Axial Chirality in Drug Discovery

Dynamic microfluidic single-cell screening identifies pheno-tuning compounds to potentiate tuberculosis therapy

NMR spectroscopy can help accelerate antiviral drug discovery programs

Exposing Small-Molecule Nanoentities by a Nuclear Magnetic Resonance Relaxation Assay

NMR strategies to support medicinal chemistry workflows for primary structure determination

Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings

A Multi-epitope Vaccine Candidate Against Bolivian Hemorrhagic fever Caused by Machupo Virus

Structure-thermodynamics-relationships of hepatitis C viral NS3 protease inhibitors

Probing the free-state solution behavior of drugs and their tendencies to self-aggregate into nano-entities

Fragment-Based Phenotypic Lead Discovery To Identify New Drug Seeds That Target Infectious Diseases

Practical Considerations and Guidelines for Spectral Referencing for Fluorine NMR Ligand Screening

Robust Strategy for Hit-to-Lead Discovery: NMR for SAR

N-Phenylpyridine-3-Carboxamide and 6-Acetyl-1H-Indazole Inhibit the RNA Replication Step of the Dengue Virus Life Cycle

Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study

Molecular modeling of Mannich phenols as reactivators of human acetylcholinesterase inhibited by A-series nerve agents

Monitoring Drug Self-Aggregation and Potential for Promiscuity in Off-Target In Vitro Pharmacology Screens by a Practical NMR Strategy

Ligand Bioactive Conformation Plays a Critical Role in the Design of Drugs That Target the Hepatitis C Virus NS3 Protease

Jumping from Fragment to Drug via Smart Scaffolds

Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors

Synthesis of NSC 106084 and NSC 14778 and evaluation of their DNMT inhibitory activity

Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19

Computational design of candidate multi-epitope vaccine against SARS-CoV-2 targeting structural (S and N) and non-structural (NSP3 and NSP12) proteins

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