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Drug repositioning to target NSP15 protein on SARS‐CoV‐2 as possible COVID‐19 treatment

Journal of computational chemistry, 2021-05, Vol.42 (13), p.897-907

2021

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Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach

Journal of computer-aided molecular design, 2020-08, Vol.34 (8), p.857-878

2020

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Design, Synthesis and Biological Evaluation of a Phenyl Butyric Acid Derivative, N-(4-chlorophenyl)-4-phenylbutanamide: A HDAC6 Inhibitor with Anti-proliferative Activity on Cervix Cancer and Leukemia Cells

Anti-cancer agents in medicinal chemistry, 2017-01, Vol.17 (10), p.1441

2017

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Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population

Scientific reports, 2021-02, Vol.11 (1), p.4659-4659, Article 4659

2021

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Molecular insight into endosulfan degradation by Ese protein from Arthrobacter: Evidence-based structural bioinformatics and quantum mechanical calculations

Proteins, structure, function, and bioinformatics, 2024-02, Vol.92 (2), p.302-313

2024

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Hydroxamic acid derivatives as HDAC1, HDAC6 and HDAC8 inhibitors with antiproliferative activity in cancer cell lines

Scientific reports, 2020-06, Vol.10 (1), p.10462-10462, Article 10462

2020

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Targeting Several Biologically Reported Targets of Glioblastoma Multiforme by Assaying 2D and 3D Cultured Cells

Cellular and molecular neurobiology, 2022-08, Vol.42 (6), p.1909-1920

2022

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N -(2'-Hydroxyphenyl)-2-Propylpentanamide (HO-AAVPA) Inhibits HDAC1 and Increases the Translocation of HMGB1 Levels in Human Cervical Cancer Cells

International journal of molecular sciences, 2020-08, Vol.21 (16), p.5873

2020

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An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

Journal of molecular structure, 2022-06, Vol.1258, p.132678, Article 132678

2022

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Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin

Chemical physics impact, 2024-06, Vol.8, p.100481, Article 100481

2024

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Synthesis, Solvent effects, Chemical reactivity, Molecular Docking and Molecular Dynamic Studies of Triazole derivative

Journal of molecular structure, 2024-05, Vol.1303, p.137561, Article 137561

2024

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Insights into structural features of HDAC1 and its selectivity inhibition elucidated by Molecular dynamic simulation and Molecular Docking

Journal of biomolecular structure & dynamics, 2019-02, Vol.37 (3), p.584-610

2019

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Dihydropyrazole-Carbohydrazide Derivatives with Dual Activity as Antioxidant and Anti-Proliferative Drugs on Breast Cancer Targeting the HDAC6

Pharmaceuticals (Basel, Switzerland), 2022-05, Vol.15 (6), p.690

2022

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Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol

Journal of molecular structure, 2021-12, Vol.1246, p.131164, Article 131164

2021

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Computational study of DMPC liposomes loaded with the N-(2-Hydroxyphenyl)-2-propylpentanamide (HO-AAVPA) and determination of its antiproliferative activity in vitro in NIH-3T3 cells

Journal of biomolecular structure & dynamics, 2022, Vol.40 (21), p.11448-11459

2022

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Cytotoxic evaluation of YSL-109 in a triple negative breast cancer cell line and toxicological evaluations

Naunyn-Schmiedeberg's archives of pharmacology, 2023-06, Vol.396 (6), p.1211-1222

2023

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Design and simulation of a caprylic acid enzymatically modified phosphatidylcholine micelle using a coarse-grained molecular dynamics simulations approach

Journal of biomolecular structure & dynamics, 2023, Vol.41 (23), p.13902-13913

2023

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Structural and energetic basis for the inhibitory selectivity of both catalytic domains of dimeric HDAC6

Journal of biomolecular structure & dynamics, 2019-12, Vol.37 (18), p.4701-4720

2019

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DNA methylation of the RE-1 silencing transcription factor in peripheral blood mononuclear cells and gene expression of antioxidant enzyme in patients with late-onset Alzheimer disease

Experimental gerontology, 2020-07, Vol.136, p.110951-110951, Article 110951

2020

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In silico design of HDAC6 inhibitors with neuroprotective effects

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (24), p.14204-14222

2022

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O -Alkyl Hydroxamates Display Potent and Selective Antileishmanial Activity

Journal of medicinal chemistry, 2020-06, Vol.63 (11), p.5734-5751

2020

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Three amino acid derivatives of valproic acid: design, synthesis, theoretical and experimental evaluation as anticancer agents

Anti-cancer agents in medicinal chemistry, 2014-01, Vol.14 (7), p.984

2014

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Exploring the Potential binding Sites of Some Known HDAC Inhibitors on Some HDAC8 Conformers by Docking Studies

Applied biochemistry and biotechnology, 2014-08, Vol.173 (7), p.1907-1926

2014

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Searching the conformational complexity and binding properties of HDAC6 through docking and molecular dynamic simulations

Journal of biomolecular structure & dynamics, 2017-10, Vol.35 (13), p.2794-2814

2017

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Drug repositioning to target NSP15 protein on SARS‐CoV‐2 as possible COVID‐19 treatment

Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach

Design, Synthesis and Biological Evaluation of a Phenyl Butyric Acid Derivative, N-(4-chlorophenyl)-4-phenylbutanamide: A HDAC6 Inhibitor with Anti-proliferative Activity on Cervix Cancer and Leukemia Cells

Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population

Molecular insight into endosulfan degradation by Ese protein from Arthrobacter: Evidence-based structural bioinformatics and quantum mechanical calculations

Hydroxamic acid derivatives as HDAC1, HDAC6 and HDAC8 inhibitors with antiproliferative activity in cancer cell lines

Targeting Several Biologically Reported Targets of Glioblastoma Multiforme by Assaying 2D and 3D Cultured Cells

N -(2'-Hydroxyphenyl)-2-Propylpentanamide (HO-AAVPA) Inhibits HDAC1 and Increases the Translocation of HMGB1 Levels in Human Cervical Cancer Cells

An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin

Synthesis, Solvent effects, Chemical reactivity, Molecular Docking and Molecular Dynamic Studies of Triazole derivative

Insights into structural features of HDAC1 and its selectivity inhibition elucidated by Molecular dynamic simulation and Molecular Docking

Dihydropyrazole-Carbohydrazide Derivatives with Dual Activity as Antioxidant and Anti-Proliferative Drugs on Breast Cancer Targeting the HDAC6

Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol

Identification of the NADP + Structural Binding Site and Coenzyme Effect on the Fused G6PD::6PGL Protein from Giardia lamblia

Computational study of DMPC liposomes loaded with the N-(2-Hydroxyphenyl)-2-propylpentanamide (HO-AAVPA) and determination of its antiproliferative activity in vitro in NIH-3T3 cells

Cytotoxic evaluation of YSL-109 in a triple negative breast cancer cell line and toxicological evaluations

Design and simulation of a caprylic acid enzymatically modified phosphatidylcholine micelle using a coarse-grained molecular dynamics simulations approach

Structural and energetic basis for the inhibitory selectivity of both catalytic domains of dimeric HDAC6

DNA methylation of the RE-1 silencing transcription factor in peripheral blood mononuclear cells and gene expression of antioxidant enzyme in patients with late-onset Alzheimer disease

In silico design of HDAC6 inhibitors with neuroprotective effects

O -Alkyl Hydroxamates Display Potent and Selective Antileishmanial Activity

Three amino acid derivatives of valproic acid: design, synthesis, theoretical and experimental evaluation as anticancer agents

Exploring the Potential binding Sites of Some Known HDAC Inhibitors on Some HDAC8 Conformers by Docking Studies

Searching the conformational complexity and binding properties of HDAC6 through docking and molecular dynamic simulations

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