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Allosteric Binding of MDMA to the Human Serotonin Transporter (hSERT) via Ensemble Binding Space Analysis with ΔG Calculations, Induced Fit Docking and Monte Carlo Simulations

Molecules (Basel, Switzerland), 2022-05, Vol.27 (9), p.2977

2022

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Molecular Dynamics and Docking Simulations of Homologous RsmE Methyltransferases Hints at a General Mechanism for Substrate Release upon Uridine Methylation on 16S rRNA

International journal of molecular sciences, 2023-12, Vol.24 (23), p.16722

2023

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Recognizing Pitfalls in Virtual Screening: A Critical Review

Journal of chemical information and modeling, 2012-04, Vol.52 (4), p.867-881

2012

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Why Antidiabetic Vanadium Complexes are Not in the Pipeline of "Big Pharma" Drug Research? A Critical Review

Current medicinal chemistry, 2016-08, Vol.23 (25), p.2874-2891

2016

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Computational Binding Study Hints at Ecdysone 20-Mono-Oxygenase as the Hitherto Unknown Target for Ring C-Seco Limonoid-Type Insecticides

Molecules (Basel, Switzerland), 2024-04, Vol.29 (7), p.1628

2024

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Targeting the Human Influenza a Virus: The Methods, Limitations, and Pitfalls of Virtual Screening for Drug-like Candidates Including Scaffold Hopping and Compound Profiling

Viruses, 2023-04, Vol.15 (5), p.1056

2023

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Five Novel Non-Sialic Acid-Like Scaffolds Inhibit In Vitro H1N1 and H5N2 Neuraminidase Activity of Influenza a Virus

Molecules (Basel, Switzerland), 2020-09, Vol.25 (18), p.4248

2020

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Synthesis and Biological Testing of Purine Derivatives as Potential ATP-Competitive Kinase Inhibitors

Journal of medicinal chemistry, 2005-02, Vol.48 (3), p.710-722

2005

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Interaction between a Novel Oligopeptide Fragment of the Human Neurotrophin Receptor TrkB Ectodomain D5 and the C-Terminal Fragment of Tetanus Neurotoxin

Molecules (Basel, Switzerland), 2021-06, Vol.26 (13), p.3988

2021

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Chemometric Models of Differential Amino Acids at the Navα and Navβ Interface of Mammalian Sodium Channel Isoforms

Molecules (Basel, Switzerland), 2020-08, Vol.25 (15), p.3551

2020

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Induced fit, ensemble binding space docking and Monte Carlo simulations of MDMA ‘ecstasy’ and 3D pharmacophore design of MDMA derivatives on the human serotonin transporter (hSERT)

Heliyon, 2021-08, Vol.7 (8), p.e07784-e07784, Article e07784

2021

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Exploring electrostatic patterns of human, murine, equine and canine TLR4/MD-2 receptors

Innate immunity (London, England), 2020-07, Vol.26 (5), p.364-380

2020

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Dapsone is not a Pharmacodynamic Lead Compound for its Aryl Derivatives

Current computer-aided drug design, 2020-01, Vol.16 (3), p.327-339

2020

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profesión del farmacéutico mexicano, una comparación internacional

Perfiles educativos, 2019-07, Vol.41 (165), p.148-164

2019

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Reviewing and identifying amino acids of human, murine, canine and equine TLR4 / MD-2 receptor complexes conferring endotoxic innate immunity activation by LPS/lipid A, or antagonistic effects by Eritoran, in contrast to species-dependent modulation by lipid IVa

Computational and structural biotechnology journal, 2013-02, Vol.5 (6), p.e201302012-e201302012, Article e201302012

2013

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Identification of residues for chaperone-like activity of OppA protein in Yersinia pseudotuberculosis

AMB Express, 2020-08, Vol.10 (1), p.1-10, Article 153

2020

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Identification of Navβ1 residues involved in the modulation of the sodium channel Nav1.4

PloS one, 2013-12, Vol.8 (12), p.e81995

2013

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A residue W756 in the P-loop segment of the sodium channel is critical for primaquine binding

European journal of pharmacology, 2011-08, Vol.663 (1), p.1-8

2011

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Large compound databases for structure-activity relationships studies in drug discovery

Mini reviews in medicinal chemistry, 2007-08, Vol.7 (8), p.851-860

2007

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Antiprotozoal Nitazoxanide Derivatives: Synthesis, Bioassays and QSAR Study Combined with Docking for Mechanistic Insight

Current computer-aided drug design, 2015-07, Vol.11 (1), p.21-31

2015

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Three-dimensional mapping of differential amino acids of human, murine, canine and equine TLR4/MD-2 receptor complexes conferring endotoxic activation by lipid A, antagonism by Eritoran and species-dependent activities of Lipid IVA in the mammalian LPS sensor system

Computational and structural biotechnology journal, 2013-05, Vol.7 (9), p.e201305003-e201305003, Article e201305003

2013

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Structure - Function Analysis of the Cytochromes P450, Responsible for Phenprocoumon Metabolism

Journal of the Mexican Chemical Society, 2018-01, Vol.61 (4)

2018

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Structure - Function Analysis of the Cytochromes P450, Responsible for Phenprocoumon Metabolism

Journal of the Mexican Chemical Society, 2017-12, Vol.61 (4), p.349-360

2017

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Predicting a double mutant in the twilight zone of low homology modeling for the skeletal muscle voltage-gated sodium channel subunit beta-1 (Nav1.4 β1)

Computational and structural biotechnology journal, 2015, Vol.13 (C), p.229-240

2015

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Chimeric design, synthesis, and biological assays of a new nonpeptide insulin-mimetic vanadium compound to inhibit protein tyrosine phosphatase 1B

Drug design, development and therapy, 2010-09, Vol.4 (default), p.231-242

2010

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Allosteric Binding of MDMA to the Human Serotonin Transporter (hSERT) via Ensemble Binding Space Analysis with ΔG Calculations, Induced Fit Docking and Monte Carlo Simulations

Molecular Dynamics and Docking Simulations of Homologous RsmE Methyltransferases Hints at a General Mechanism for Substrate Release upon Uridine Methylation on 16S rRNA

Recognizing Pitfalls in Virtual Screening: A Critical Review

Why Antidiabetic Vanadium Complexes are Not in the Pipeline of "Big Pharma" Drug Research? A Critical Review

Computational Binding Study Hints at Ecdysone 20-Mono-Oxygenase as the Hitherto Unknown Target for Ring C-Seco Limonoid-Type Insecticides

Targeting the Human Influenza a Virus: The Methods, Limitations, and Pitfalls of Virtual Screening for Drug-like Candidates Including Scaffold Hopping and Compound Profiling

Five Novel Non-Sialic Acid-Like Scaffolds Inhibit In Vitro H1N1 and H5N2 Neuraminidase Activity of Influenza a Virus

Synthesis and Biological Testing of Purine Derivatives as Potential ATP-Competitive Kinase Inhibitors

Interaction between a Novel Oligopeptide Fragment of the Human Neurotrophin Receptor TrkB Ectodomain D5 and the C-Terminal Fragment of Tetanus Neurotoxin

Chemometric Models of Differential Amino Acids at the Navα and Navβ Interface of Mammalian Sodium Channel Isoforms

Induced fit, ensemble binding space docking and Monte Carlo simulations of MDMA ‘ecstasy’ and 3D pharmacophore design of MDMA derivatives on the human serotonin transporter (hSERT)

Exploring electrostatic patterns of human, murine, equine and canine TLR4/MD-2 receptors

Dapsone is not a Pharmacodynamic Lead Compound for its Aryl Derivatives

profesión del farmacéutico mexicano, una comparación internacional

Reviewing and identifying amino acids of human, murine, canine and equine TLR4 / MD-2 receptor complexes conferring endotoxic innate immunity activation by LPS/lipid A, or antagonistic effects by Eritoran, in contrast to species-dependent modulation by lipid IVa

Identification of residues for chaperone-like activity of OppA protein in Yersinia pseudotuberculosis

Identification of Navβ1 residues involved in the modulation of the sodium channel Nav1.4

A residue W756 in the P-loop segment of the sodium channel is critical for primaquine binding

Large compound databases for structure-activity relationships studies in drug discovery

Antiprotozoal Nitazoxanide Derivatives: Synthesis, Bioassays and QSAR Study Combined with Docking for Mechanistic Insight

Three-dimensional mapping of differential amino acids of human, murine, canine and equine TLR4/MD-2 receptor complexes conferring endotoxic activation by lipid A, antagonism by Eritoran and species-dependent activities of Lipid IVA in the mammalian LPS sensor system

Structure - Function Analysis of the Cytochromes P450, Responsible for Phenprocoumon Metabolism

Structure - Function Analysis of the Cytochromes P450, Responsible for Phenprocoumon Metabolism

Predicting a double mutant in the twilight zone of low homology modeling for the skeletal muscle voltage-gated sodium channel subunit beta-1 (Nav1.4 β1)

Chimeric design, synthesis, and biological assays of a new nonpeptide insulin-mimetic vanadium compound to inhibit protein tyrosine phosphatase 1B

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