A5066328919- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Histone Deacetylase Inhibitors Research
- Crystallography and molecular interactions
- Computational Drug Discovery Methods
- Estrogen and related hormone effects
- Dendrimers and Hyperbranched Polymers
- Synthesis and biological activity
- Epigenetics and DNA Methylation
- Asymmetric Synthesis and Catalysis
- Receptor Mechanisms and Signaling
- Chemical Synthesis and Reactions
- Coordination Chemistry and Organometallics
- Chemical Synthesis and Analysis
- Natural product bioactivities and synthesis
- Neuroinflammation and Neurodegeneration Mechanisms
- Oxidative Organic Chemistry Reactions
- Pharmacological Effects and Toxicity Studies
- Immune cells in cancer
- Protein Structure and Dynamics
- Pharmacological Receptor Mechanisms and Effects
- Genomics, phytochemicals, and oxidative stress
- RNA Interference and Gene Delivery
- Chemokine receptors and signaling
- HIV Research and Treatment
Instituto Politécnico Nacional
2012-2023
Universidad Autónoma del Estado de Hidalgo
2003-2021
Center for Research and Advanced Studies of the National Polytechnic Institute
2003
Centro de Investigación en Materiales Avanzados
2003
AbstractThe G-protein coupled estrogen receptor 1 GPER/GPR30 is a transmembrane seven-helix (7TM) involved in the growth and proliferation of breast cancer. Due to absence crystal structure GPER/GPR30, this work, molecular modeling studies have been carried out build three-dimensional structure, which was subsequently refined by dynamics (MD) simulations (up 120 ns). Furthermore, we explored GPER/GPR30's recognition properties using reported agonist ligands (G1, estradiol (E2), tamoxifen,...
Epigenetic alterations are associated with cancer and their targeting is a promising approach for treatment of this disease. Among current epigenetic drugs, histone deacetylase (HDAC) inhibitors induce changes in gene expression that can lead to cell death tumors. Valproic acid (VPA) HDAC inhibitor has antitumor activity at mM range. However, it known VPA hepatotoxic drug. Therefore, the aim study was design set derivatives adding arylamine core suberoylanilide hydroxamic (SAHA) different...
Recent reports have demonstrated the role of G Protein-Coupled Estrogen Receptor 1 (GPER1) on proliferation breast cancer. The coupling GPER1 to estrogen triggers cellular signaling pathways related cell proliferation.Develop new therapeutic strategies against cancer.We performed in silico studies explore binding mechanism a set G15 /G1 analogue compounds. We included carboxyl group instead acetyl from G1 form amides with several moieties increase affinity GPER1. designed ligands were...
// Arturo Contis-Montes de Oca 1, * , Estefanía Rodarte-Valle 2, Martha Cecilia Rosales-Hernández 2 Edgar Abarca-Rojano 3 Saúl Rojas-Hernández 1 Manuel Jonathan Fragoso-Vázquez 4 Jessica Elena Mendieta-Wejebe Ana María Correa-Basurto Ismael Vázquez-Moctezuma and José 5 Laboratorio Inmunobiología Molecular y Celular, Sección Estudios Posgrado e Investigación, Escuela Superior Medicina, Instituto Politécnico Nacional, Ciudad México, México Biofísica Biocatálisis, Respiración Departamento...
Background: Some reports have demonstrated the role of G Protein-coupled Estrogen Receptor (GPER) in growth and proliferation breast cancer cells. Objective: In an effort to develop new therapeutic strategies against cancer, we employed silico study explore binding modes tetrahydroquinoline 2 4 be compared with reported ligands G1 G1PABA. Methods: This aimed design filter by studies determining their Lipinski's rule, toxicity properties GPER achieve experimental assays as anti-proliferative...
The implementation of chemo- and bioinformatics tools is a crucial step in the design structure-based drugs, enabling identification more specific effective molecules against cancer without side effects. In this study, three new compounds were designed synthesized with suitable absorption, distribution, metabolism, excretion toxicity (ADME-tox) properties high affinity for G protein-coupled estrogen receptor (GPER) binding site by silico methods, which correlated growth inhibitory activity...
Abstract Our work group designed and synthesized a promissory compound N -(2-hydroxyphenyl)-2-propylpentanamide (HO-AAVPA). The HO-AAVPA is HDAC1 inhibitor antiproliferative in cancer cell lines. However, poor water solubility enzymatically metabolized. In this work, the fourth-generation poly(amidoamine) dendrimer (PAMAM-G4) was used as drug deliver carrier of HO-AAVPA. Moreover, HO-AAVPA-PAMAM complex were submitted to forced degradation studies (heat, acid, base, oxidation sunlight)....
Oxidative stress is related to the pathogenesis and progress of several human diseases. NADPH oxidase (NOX), mainly NOX2 isoform, produces superoxide anions (O 2 • − ). To date, it known that can be inhibited by preventing assembly its subunits, p47phox p22phox. In this work, we analyzed binding apocynin dimer, diapocynin ( C1 ), a inhibitor, 18 designed compounds C2 – C19 ) which have chemical relationships , in silico methods employing structure from Protein Data Bank (PDB code: 1WLP). six...
Novel synthetic vaccines as immunotherapy approaches for HIV are interesting strategies that imply big challenges they increase the poor immunogenic properties of peptide epitopes and their structural damage from physiological environment. In this work, we used fourth-generation polyamidoamine dendrimers (G4-PAMAM) to immunoglobulin responses (in vivo) induced by two (pPGT122: DIIGDIRQAH pVRC03: DGGANNTSNETFR), both recognized broadly neutralizing antibodies (bNAb) on gp120-HIV type 1....
Generation 4 of polyamidoamine dendrimer (G4-PAMAM) has several biological effects due to its tridimensional globular structure, repetitive branched amides, tertiary amines, and amino-terminal subunit groups liked a common core. G4-PAMAM is cytotoxic positive charges. However, cytotoxicity could increase in cancer cells the excessive intracellular negative charges these cells. Furthermore, this work reports chemical structural characterization using UHPLC-QTOF-MS/MS (LC-MS) by electrospray...
In this contribution, we focused on evaluating a novel compound developed by our group. This molecule, derived from glutamine (Gln) and valproic acid (VPA), denominated (S)- 5-amino-2-(heptan-4-ylamino)-5-oxopentanoic (Gln-VPA), was submitted to docking studies histone deacetylase 8 (HDAC8) explore its non-bonded interactions. The theoretical results were validated in HeLa cells as cancer cell model human dermal fibroblasts normal model. effects of Gln-VPA terms survival the ability inhibit...
ABSTRACT There is an urgent need to develop new antifungals due the increasing prevalence of multidrug-resistant fungal infections and recent emergence COVID-19-associated candidiasis. A good study model for evaluating antifungal compounds Candida glabrata , opportunistic pathogen with intrinsic resistance azoles (the most common clinical drugs treating infections). The aim current contribution was conduct in vitro tests metabolites produced by bacteria Streptomyces albidoflavus Q, identify...
Oenothera rosea L´Hér. ex Ait is a species traditionally used in the treatment of inflammation, headache, stomach pain, infections, among others. The aim this study was evaluating acute anti-inflammatory activity aqueous extract O. by 2,4,6-trinitrobenzene sulfonic acid (TNBS)-induced colitis. Rats were randomized into six groups: (I) Sham; (II) EtOH; (III) TNBS; and (IV-VI) 250, 500 750 mg/Kg, respectively. colonic injury induced (groups III-VI) intrarectal instillation 0.25 mL TNBS (10 mg)...
Our research group has developed some Valproic Acid (VPA) derivatives employed as anti-proliferative compounds targeting the HDAC8 enzyme. However, of these are poorly soluble in water. Employed four generations Polyamidoamine (G4 PAMAM) dendrimers drug carriers to increase their water solubility for further vitro evaluation. VPA were subjected Docking and Molecular Dynamics (MD) simulations evaluate affinity on G4 PAMAM. Then, HPLC-UV/VIS, 1H NMR, MALDI-TOF atomic force microscopy establish...
Valproic acid (VPA) is extensively used as an anticonvulsive agent and a treatment for other neurological disorders. It has been shown that VPA exerts anti-proliferative effect on several types of cancer cells by inhibiting the activity histone deacetylases (HDACs), which are involved in replication differentiation processes. However, some disadvantages, among poor water solubility hepatotoxicity. Therefore, aim present study was to design synthesize three derivatives improve its...
Estrogen (17β-estradiol) is essential for normal growth and differentiation in the mammary gland. In last three decades, previous investigations have revealed that Receptor Alpha (ERα) plays a critical role breast cancer. More recently, observations regarding widespread expression of ERβ-like proteins neoplastic tissues suggested ERβ also involved mentioned pathology. Design new drugs both steroidal nonsteroidal target any these receptors represents promise to treat cancer although it...