José Correa-Basurto

National Polytechnic Institute | IPN · Laboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotecnológica (Laboratory for the Design and Development of New Drugs and Biotechnological Innovation) SEPI-ESM Instituto Politécnico Nacional México

It is known that bioconjugation makes it possible to generate nanovaccines by combining gold nanoparticles (AuNPs) with immunogenic epitopes. Such is the case of the KKFKPEIAIRPKVRD peptide (P) identified under immunoinformatic studies from the tridimensional structure of the hemagglutinin of the human influenza A H1N1 pandemic strain virus. The P...

A number of species have developed detoxification strategies that allow them to accumulate high amounts of heavy metals in their tissues and grow despite a high heavy metal (HM) concentration in soils. Thus, they are considered hyperaccumulator or accumulator species, attractive for phytoremediation purposes. Families reported to contain a high num...

GPER, un receptor de estrógenos transmembranal, es un blanco farmacológico de gran interés por su papel en la progresión del cáncer. Por ello, hemos descrito en artículos científicos el sitio de unión a ligando y el mecanismo de activación de GPER, piedra angular para el diseño de nuevos fármacos asistido por computadora dirigidos al bloqueo de GPE...

Recently tetraspanin CD151 has been identified as an important biological target involved in metastatic processes which include cell adhesion, tumor progression processes, and so forth in different types of cancers, such as breast cancer and glioblastoma. This in Silico study considered 1603 compounds from the Food and Drug Administration database,...

Introduction: The pharmacological treatment of cancer has evolved from cytotoxic to molecular targeted therapy. The median survival gains of 124 drugs approved by the FDA from 2003 to 2021 is 2.8 months. Targeted therapy is based on the somatic mutation theory, which has some paradoxes and limitations. While efforts of targeted therapy must contin...

Aims: Validating the docking procedure and maintaining the structural water molecules at HDAC8 catalytic site. Background: Molecular docking simulations play a significant role in Computer-Aided Drug Design, contributing to the development of new molecules. To ensure the reliability of these simulations, a validation process called "Re-docking"...

Background: The inflammasome is a cytosolic multiprotein complex associated with multiple autoimmune diseases. Phytochemical compounds in soy (Glycine max) foods, such as isoflavones, have been reported for their anti-inflammatory properties. Aim: the anti-inflammatory activity of DZ (daidzein) and EQ (equol) were investigated in an ex vivo model o...

Buddleja cordata cell suspension cultures could be used as a tool for investigating the capabilities of this species to tolerate heavy metals (HMs) and for assessing the effects of HMs on the accumulation of phenolic compounds in this species. It grows in a wide range of habitats in Mexico, including ultramafic soils, and mobilizes some HMs in the...

The post-COVID condition (PCC) is a pathology stemming from COVID-19, and studying its pathophysiology, diagnosis, and treatment is crucial. Neuroinflammation causes the most common manifestations of this disease including headaches, fatigue, insomnia, depression, anxiety, among others. Currently, there are no specific management proposals; however...

For this study, procyanidins generated through the autoxidation of (-)-epicatechin (Flavan-3-ol) under mildly acidic conditions (pH = 6.0) were characterized with ultra high-performance liquid chromatography (UHPLC) coupled with tandem mass spectrometry (MS/MS). Two procyanidins (types A and B) and a mix of oligomers were generated through the auto...

The spike (S) protein of SARS-CoV-2 is a molecular target of great interest for developing drug therapies against COVID-19 because S is responsible for the interaction of the virus with the host cell receptor. Currently, there is no outpatient safety treatment for COVID-19 disease. Furthermore, we consider it of worthy importance to evaluate experi...

According to WHO statistics, breast cancer (BC) disease represents about 2.3 million diagnosed and 685,000 deaths globally. Regarding histological classification of BC, the Estrogen (ER) and Progesterone (PR) receptors negative-expression cancer, named Triple-Negative BC (TNBC), represents the most aggressive type of this disease, making it a chall...

Pancreatic ductal adenocarcinoma (PDAC) has the worst prognosis among all human cancers as it is highly resistant to che-motherapy. K-Ras mutations usually trigger the development and progression of PDAC. We hypothesized that compounds stabilizing the KRas4B/PDE6δ complex could serve as PDAC treatments. Using in silico approaches, we identified the...

Background: Viruses and mainly COVID and the pneumonia it causes are among the pathologies that cause the greatest damage to the alveolus-capillary membrane of the lungs in patients with this disease. Objectives: To relate the alveolar arterial oxygen gradient (GAaO2) and the start of early mechanical ventilation in patients with SARS COV - 2 virus...

There is an urgent need to develop new antifungals due to the increasing prevalence of multidrug-resistant fungal infections and the recent emergence of COVID-19-associated candidiasis. A good study model for evaluating new antifungal compounds is Candida glabrata , an opportunistic fungal pathogen with intrinsic resistance to azoles (the most comm...

Breast cancer (BC) is one of the biggest health problems worldwide, characterized by intricate metabolic and biochemical complexities stemming from pronounced variations across dysregulated molecular pathways. If BC is not diagnosed early, complications may lead to death. Thus, the pursuit of novel therapeutic avenues persists, notably focusing on...

Valproic acid (VPA) is a drug that has various therapeutic applications; however, it has been associated with liver damage. Furthermore, it is interesting to propose new compounds derived from VPA as N-(2-hydroxyphenyl)-2-propylpentanamide (HO-AAVPA). The HO-AAVPA has better antiproliferative activity than the VPA in different cancer cell lines. Th...

Prostate cancer remains one of the leading health issues without a fully effective treatment. Medicinal plants are one of the primary sources of compounds for treating numerous ailments. In this sense, the Oenothera genus contains metabolites with antiproliferative activity on cancer cells. For this, the study aimed to explore the antiproliferative...

Antiviral resistance has turned into a world concern nowadays. Influenza A H1N1 emerged as a problem at the world level due to the neuraminidase (NA) mutations. The NA mutants conferred resistance to oseltamivir and zanamivir. Several efforts were conducted to develop better anti-influenza A H1N1 drugs. Our research group combined in silico methods...

Bioactive peptides are biomolecules involved in very diverse mechanisms in vivo. It has been reported that bioactive peptides play a very important role in the regulation of physiological functions such as oxidative stress, hypertension, cancer and inflammation. It's been reported that the milk derived peptide (VPP) prevents the progress of hyperte...

Background: Prostate cancer is the most frequently diagnosed malignancy in 112 countries and is the leading cause of death in eighteen. In addition to continuing research on prevention and early diagnosis, improving treatments and making them more affordable is imperative. In this sense, the therapeutic repurposing of low-cost and widely available...

Naegleria fowleri is an etiological agent that generates primary amoebic meningoencephalitis; unfortunately, no effective treatment or vaccine is available. The objective of this work was to determine the immunoprotective response of two vaccine antigens, as follows: (i) the polypeptide band of 19 kDa or (ii) a predicted immunogenic peptide from th...

The Human Immunodeficiency Virus (HIV-1) causes Acquired Immunodeficiency Syndrome (AIDS) and a high percentage of deaths. Therefore, it is necessary to design vaccines against HIV-1 for the prevention of AIDS. Bioinformatic tools and theoretical algorisms allow us to understand the structural proteins of viruses to develop vaccines based on immuno...

The Human Immunodeficiency Virus (HIV-1) causes Acquired Immunodeficiency Syndrome (AIDS) and a high percentage of deaths. Therefore, it is necessary to design vaccines against HIV-1 for the prevention of AIDS. Bioinformatic tools and theoretical algorisms allow us to understand the structural proteins of viruses to develop vaccines based on immuno...

Aedes aegypti is a vector for the arbovirus responsible for yellow fever, Zika and Chikun-gunya virus. Essential oils and their constituents are known for their larvicidal properties and are strong candidates for mosquito control. This work aimed to develop a quantitative structure-activity study and molecular screening for the search and design of...

La rápida evolución de las enfermedades nos obliga a desarrollar tratamientos más efi caces en tiempo récord. Hoy, con herramientas computacionales, no solo podemos encontrar nuevas moléculas para producir medicamentos, también podemos seleccionar las más potentes y específi cas y las menos tóxicas

Our work group designed and synthesized a promissory compound N-(2-hydroxyphenyl)-2-propylpentanamide (HO-AAVPA). The HO-AAVPA is a HDAC1 inhibitor and antiproliferative in cancer cell lines. However, HO-AAVPA is poor water solubility and enzymatically metabolized. In this work, the fourth-generation poly(amidoamine) dendrimer (PAMAM-G4) was used a...

Recently the E protein of SARS-CoV-2 has become a very important target in the potential treatment of COVID-19 since it is known to regulate different stages of the viral cycle. There is biochemical evidence that E protein exists in two forms, as monomer and homopentamer. An in silico screening analysis was carried out employing 5852 ligands (from...

En relación con la solicitud arriba indicada, comunico a usted que una vez satisfecho lo dispuesto en los arts. 38, 50 y 52 de la Ley de la Propiedad Industrial (LPI), se ha efectuado el examen de fondo previsto por el artículo 53 de la citada Ley y se cumplen los requisitos establecidos por los artículos 16 y demás relativos de dicha Ley y su Regl...

Computationally simulated micelle models provide useful structural information on the molecular and biological sciences. One strategy to study the self-aggregation process of surfactant molecules that make up a micelle is through molecular dynamics (MD) simulations. In this study, a theoretical approach with a coarse-grained MD simulation (CG-MD) w...

The aryl hydrocarbon receptor (AhR) has broad biological functions when its ligands activate it; the non-binding interactions with AhR have not been fully elucidated due to the absence of a complete tridimensional (3D) structure. Therefore, utilization of the whole 3D structure from Homo sapiens AhR by in silico studies will allow us to better stud...

Breast cancer (BC) is the leading cause of cancer-related death in women worldwide. Triple negative breast cancer (TNBC) is the most aggressive form of BC being with the worst prognosis and the worst survival rates. There is no specific pharmacological target for the treatment of TNBC; conventional therapy includes the use of non-specific chemother...

The instant invention falls within the pharmaceutical area and more specifically refers to a set of histone deacetylase inhibitors (iHDAC) derived from hydroxamic acids and their pharmaceutically acceptable salts and their use as antiproliferative and neuroprotective agents in the treatment of cancer and / or neurodegenerative diseases.

After the outbreak of SARS-CoV-2 by the end of 2019, the vaccine development strategies became a worldwide priority. Furthermore, the appearances of novel SARS-CoV-2 variants challenge researchers to develop new pharmacological or preventive strategies. However, vaccines still represent an efficient way to control the SARS-CoV-2 pandemic worldwide....

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder. Inhibiting acetylcholinesterase (AChE), amyloid beta (Aβ1-42) aggregation and avoiding the oxidative stress could prevent the progression of AD. Benzothiazole groups have shown neuroprotective activity whereas isothioureas groups act as AChE inhibitors and antioxidants. Therefore...

Breast cancer (BC) is the first malignant neoplasm in women, with a high death rate despite early diagnoses and treatment advances. Significant differences exist between the most common BC and triple-negative breast cancer (TNBC). TNBC presents molecular differences such as lacking expression of the estrogen receptor (ER), progesterone receptor (PR...

Computationally simulated micelle models provide useful information in molecular biological sciences. One perspective to investigate the mechanisms of micelle formation is through molecular dynamics (MD) simulations. In this study, we used the coarse-grained MD (CG-MD) simulation approach, and designed a model system of a micelle, formed by enzymat...

Naegleria fowleri causes primary amoebic meningoencephalitis in humans and experimental animals. It has been suggested that cysteine proteases of parasites play key roles in metabolism, nutrient uptake, host tissue invasion, and immune evasion. The aim of this work was to evaluate the presence, expression, and role of cathepsin B from N. fowleri in...

Pediatric cancers are a group of diseases of genetic origin that represent the first cause of death in the pediatric population in developed countries. Particularly, acute lymphoblastic leukemia (ALL) is the most common malignancy of childhood. Correct diagnosis of ALL is of vital importance for the success of the treatment. It relies on the identi...

Glioblastoma multiforme (GBM) is a malignant brain tumor that represents 60% of all brain tumors. The survival rate is less than 5% at 5-years. It is composed by highly infiltrative cells, resistant to the treatment 1. The resistance is attributed to Glioma stem cells (GSC), since they are capable of self-renewal, indefinite proliferation, and diff...

Citation: Cruz-Nova, P.; Ocampo-García, B.; Carrión-Estrada, D.A.; Briseño-Diaz, P.; Ferro-Flores, G.; Jiménez-Mancilla, N.; Correa-Basurto, J.; Bello, M.; Vega-Loyo, L.; Thompson-Bonilla, M.d.R.; et al. 131 I-C19 Iodide Radioisotope and Synthetic I-C19 Compounds as K-Ras4B-PDE6δ

Angiotensin-(1-7) re-balance the Renin-Angiotensin system affected during several pathologies, including the new COVID-19; cardiovascular diseases; and cancer. However, one of the limiting factors for its therapeutic use is its short half-life, which might be overcome with the use of dendrimers as nanoprotectors. In this work, we addressed the foll...

Glioblastoma multiforme (GBM) is account for 70% of all primary malignancies of the central nervous system. The median survival of human patients after treatment is around 15 months. There are several biological targets which have been reported that can be pursued using ligands with varied structures to treat this disease. In our group, we have dev...

The disease caused by SARS-CoV-2 is still considered a global pandemic. Transdermal patches (TP) with immunoregulators such as estrogen and progesterone compounds could be a feasible option to treat COVID-19 because of their accessibility and relative safety. The objective of the current study was to evaluate the additional treatment with norelgest...

The preset neurodegenerations in Alzheimer disease (AD) are due to several mechanisms such as amyloidogenic proteolysis, neuroinflammation, mitochondrial dysfunction, neurofibrillary tangles, cholinergic dysfunction, among others. The aim of this work was to develop multitarget molecules for the treatment of AD. Therefore, a family of 64 molecules...

New therapies that allow natural healing processes are required. Such as the endogenous peptide called Angiotensin-(1-7), a safe and effective drug, which is able to re-balance the Renin-Angiotensin system affected during several pathologies, including the new COVID-19; cardiovascular, renal, and pulmonary disease; diabetes; neuropathic pain; Alzhe...

Background Sargassum is a marine organism, it tends to increase its population drastically damaging the environment and risking other organisms, however sargassum could represent a source of bioactive compounds to treat different diseases such as cancer. Thus, aqueous, ethanolic, and ethyl acetate extracts of sargassum from Playa del Carmen Mexico...

The epidemic caused by the SARS-CoV-2 coronavirus, which has spread rapidly throughout the world, requires urgent and effective treatments considering that the appearance of viral variants limits the efficacy of vaccines. The main protease of SARS-CoV-2 (Mpro) is a highly conserved cysteine proteinase, fundamental for the replication of the coronav...

Highlights: 9  The synthesis and chemical characterization of nine new 4,5-dihydropyazole-carbohydrazide 10 derivatives with dual antioxidant and antiproliferative activities on BC cell lines are 11 described. 12  All compounds showed physicochemical and ADME-Tox characteristics in silico, 13 hcomparable to TSA and SAHA and better than tubacin. 1...

The SARS-CoV-2 virus is responsible of COVID-19 affecting millions of humans around the world. COVID-19 shows diverse clinical symptoms (fever, cough, fatigue, diarrhea, body aches, headaches, anosmia and hyposmia). Approximately 30% of the patients with COVID-19 showed neurological symptoms, these going from mild to severe manifestations including...

To target breast cancer (BC), epigenetic modulation could be a promising therapy strategy due to its role in the genesis, growth, and metastases of BC. Valproic acid (VPA) is a well-known histone deacetylase inhibitor (HDACi), which due to its epigenetic focus needs to be studied in depth to understand the effects it might elicit in BC cells. The a...

Studies of the geometrical, vibration, absorption and physicochemical properties of 2-deoxy-D-glucose with and without metal clusters are reported using the DFT method. 2-Deoxy-D-glucose forms stable clusters with transition metal clusters of copper, silver and gold. Frontier molecular orbitals and molecular electrostatic potential of 2-deoxy-D-glu...

La regulación epigenética de los genes en un proceso neoplásico, puede inducirse al inhibir la enzimas implicadas. La histona desacetilasa 6 (HDAC6), es una enzima implicada en múltiples tipos de cáncer como el linfoma, cáncer de piel, leucemia, cáncer de ovario, entre otros. Los métodos in silico permiten diseñar inhibidores de la HDAC6 a partir d...

Diabetic neuropathy (DN) encompasses a group of clinical or subclinical manifestations involving a dysfunction in the peripheral nervous system. The cause of the dysfunction is the development of microvascular complications related to diabetes, a disease that affects about 381 million people worldwide. Approximately 50% of patients currently diagno...

Epitope-based vaccines is one of the most recent methodologies applied in bioinformatics studies. This strategy consists of identifying regions of the protein (peptides or epitopes) which show antigen properties capable of stimulating the immune system against proteins from virus, bacteria, fungi, etc. This chapter describes a general procedure to...

HDAC6 has emerged as a molecular target to treat neurodegenerative disorders, due to its participation in protein aggregate degradation, oxidative stress process, mitochondrial transport, and axonal transport. Thus, in this work we have designed a set of 485 compounds with hydroxamic and bulky-hydrophobic moieties that may function as HDAC6 inhibit...

Compound 5-{[(2E)-3-bromo-3-carboxyprop-2-enoyl]amino}-2-hydroxybenzoic acid (C1), a new 5-aminosalicylic acid (5-ASA) derivative, has proven to be an antioxidant in vitro and an anti-inflammatory agent in mice. The in vivo inhibition of myeloperoxidase was comparable to that of indomethacin. The aim of this study was to take another step in the pr...

Advances in cancer therapy have yet to impact worldwide cancer mortality. Poor cancer drug affordability is one of the factors limiting mortality burden strikes. Up to now, cancer drug repurposing had no meet expectations concerning drug affordability. The three FDA-approved cancer drugs developed under repurposing -all-trans-retinoic acid, arsenic...

Background A preliminary study of the biotransformation by cytochrome P450 enzymes (CYP) of N-(2-hydroxyphenyl)-2-propylpentanamide (HO-AAVPA), an HDAC inhibitor, led to the synthesis of two hydroxylated derivatives: N-(2,4-dihydroxyphenyl)-2-propylpentanamide (5a) and N-(2,5-dihydroxyphenyl)-2-propylpentanamide (5b). Objective The study aims to e...

We designed and synthesized three new compounds against breast cancer. The first, N-(2-hydroxyphenyl)-2-propylpentanamide (HO-AAVPA), aims to target histone deacetylase. The other two compounds, (3aS, 4R, 9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic (E)-N,N′-diisopropylcarbamimidic anhydride (...

The Coronavirus disease named COVID-19 is caused by the virus reported in 2019 first identified in China. The cases of this disease have increased and as of June 1st, 2020 there are more than 216 countries affected. Pharmacological treatments have been proposed based on the resemblance of the HIV virus. With regard to prevention there is no vaccine...

By activating PPAR-γ, thiazolidinediones normalize glucose levels in animal models of type 2 diabetes and in patients with this pathology. The aim of the present study was to analyze 219 new derivatives in silico and select the best for synthesis, to be evaluated for acute oral toxicity in female rats and for control of diabetes-related parameters...

N-(2-Hydroxyphenyl)-2-propylpentanamide (HO-AAVPA) is a valproic acid (VPA) derivative that has shown promising antiproliferative effects in different cancer cell lines, such as A204, HeLa, and MDA-MB-231. However, its low water solubility could reduce its therapeutic effectiveness. To solve this problem, in this work, we incorporated HO-AAVPA into...

Myeloperoxidase (MPO) is an enzyme present in human neutrophils, whose main role is to provide defenses against invading pathogens. However, highly reactive oxygen species (ROS), such as HOCl, are generated from MPO activity, leading to chronic diseases. Herein, we report the microwave-assisted synthesis of a new series of stable (E)-(2-hydroxy)-α-...