Docking and QSAR Studies of Aryl-valproic Acid Derivatives to Identify Antiproliferative Agents Targeting the HDAC8

Martínez-Pacheco, Heidy; Ramírez-Galicia, Guillermo; Vergara-Arias, Midalia; Gertsch, Jürg; Fragoso-Vázquez, Jonathan; Méndez-Luna, David; Abujamra, Ana Lúcia; Cristina, Cabrera-Perez Laura; Cecilia, Rosales-Hernandez Martha; Mendoza-Lujambio, Irene; Correa‐Basurto, José

doi:10.2174/1871520616666161019143219

Cited by 5 publications

(1 citation statement)

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“…Nevertheless, numerous studies support the tumorigenic role of HDAC8 and confirmed that genetic ablation or pharmacological inhibition of HDAC8 reduces cell proliferation, suppresses colony formation, and induces cell cycle arrest in cancer [25,29,36,84,89,90,92,94,95]. Upregulation of apoptosis is also frequently observed when cancer cells are treated with HDAC8is [94,[96][97][98][99]. HDAC8 depletion or inhibition induces p53/p21-mediated apoptosis in HCC cells, Bcl2 modifying factor-mediated apoptosis in gastric cancer and colon cancer cells, and caspase-dependent apoptosis in T cell lymphomas [31,49,89,100].…”

Section: Cancer Cell Proliferation and Apoptosismentioning

confidence: 99%

Pathological Role of HDAC8: Cancer and Beyond

Kim

Cho

Yoo

et al. 2022

Cells

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Histone deacetylase 8 (HDAC8) is a class I HDAC that catalyzes the deacetylation of histone and non-histone proteins. As one of the best-characterized isoforms, numerous studies have identified interacting partners of HDAC8 pertaining to diverse molecular mechanisms. Consequently, deregulation and overexpression of HDAC8 give rise to diseases. HDAC8 is especially involved in various aspects of cancer progression, such as cancer cell proliferation, metastasis, immune evasion, and drug resistance. HDAC8 is also associated with the development of non-cancer diseases such as Cornelia de Lange Syndrome (CdLS), infectious diseases, cardiovascular diseases, pulmonary diseases, and myopathy. Therefore, HDAC8 is an attractive therapeutic target and various HDAC8 selective inhibitors (HDAC8is) have been developed. Here, we address the pathological function of HDAC8 in cancer and other diseases, as well as illustrate several HDAC8is that have shown anti-cancer effects.

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Section: Cancer Cell Proliferation and Apoptosismentioning

confidence: 99%

Pathological Role of HDAC8: Cancer and Beyond

Kim

Cho

Yoo

et al. 2022

Cells

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Design of Drugs by Filtering Through ADMET, Physicochemical and Ligand-Target Flexibility Properties

Martínez‐Archundia

Bello

Correa‐Basurto

2018

Methods in Molecular Biology

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There is a synergistic interaction between medicinal chemistry, chemoinformatics, and bioinformatics. The last one includes analyses of sequences as well as structural analysis which employ computational techniques such as docking studies and molecular dynamics (MD) simulations. Over the last years these techniques have allowed the development of new accurate computational tools for drug design. As a result, there have been an increased number of publications where computational methods such as pharmacophore modeling, de novo drug design, evaluation of physicochemical properties, and analysis of ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties have been quite useful for eliminating the compounds with poor physicochemical or toxicological properties. Furthermore, using MD simulations and docking analysis, it is possible to estimate the binding energy of the protein-ligand complexes by using scoring functions, as well as to structurally depict the binding pose of the compounds on proteins, in order to select the best evaluated compounds for subsequent synthetizing and evaluation through biological assays. In this work, we describe some computational tools that have been used for structure-based drug design of new compounds that target histone deacetylases (HDACs), which are known to be potential targets in cancer and parasitic diseases.

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