A5010723061- Computational Drug Discovery Methods
- Synthesis and Biological Evaluation
- Cholinesterase and Neurodegenerative Diseases
- Trypanosoma species research and implications
- Enzyme function and inhibition
- Insect Resistance and Genetics
- Estrogen and related hormone effects
- Calcium signaling and nucleotide metabolism
- Plant Molecular Biology Research
- Toxin Mechanisms and Immunotoxins
- Insect Pest Control Strategies
- Phenothiazines and Benzothiazines Synthesis and Activities
- Biochemical and Molecular Research
- Parasitic Infections and Diagnostics
- Cytomegalovirus and herpesvirus research
- Fungal Infections and Studies
- Phytochemicals and Antioxidant Activities
- Phytoestrogen effects and research
- Synthesis and Reactions of Organic Compounds
- Carbohydrate Chemistry and Synthesis
- Drug Transport and Resistance Mechanisms
- Plant Reproductive Biology
- Diabetes Treatment and Management
- Plant nutrient uptake and metabolism
- Synthesis and biological activity
Instituto Politécnico Nacional
2019-2024
Center for Research and Advanced Studies of the National Polytechnic Institute
2024
Obesity is a pandemic and serious health problem in developed undeveloped countries. Activation of estrogen receptor beta (ERβ) has been shown to promote weight loss without modifying caloric intake, making it an attractive target for developing new drugs against obesity. This work aimed predict small molecules as potential ERβ activators. A ligand-based virtual screening the ZINC15, PubChem, Molport databases by substructure similarity was carried out using three-dimensional organization...
Spodoptera frugiperda (S. frugiperda) remains a global primary pest of maize. Therefore, new options to combat this are necessary. In study, the insecticidal activity three crude foliar extracts (ethanol, dichloromethane, and hexane) their main secondary metabolites (quercetin chlorogenic acid) species Solidago graminifolia graminifolia) by ingestion bioassays against S. larvae was analyzed. Additionally, were phytochemically elucidated ultra-performance liquid chromatography-mass...
Trypanosoma cruzi (T. cruzi) is a parasite that affects humans and other mammals. T. depends on glycolysis as source of adenosine triphosphate (ATP) supply, triosephosphate isomerase (TIM) plays key role in this metabolic pathway. This enzyme an attractive target for the design new trypanocidal drugs. In study, ligand-based virtual screening (LBVS) from ZINC15 database using benzimidazole scaffold was accomplished. Later, molecular docking interface TIM (TcTIM) performed compounds were...
The elucidation of molecular pathways associated with adipogenesis has evidenced the relevance estrogen and receptor beta (ERβ). positive effects ERβ ligands on adipogenesis, energy expenditure, lipolysis, food intake, weight loss, make an attractive target for obesity control. From ligand-based virtual screening, docking, dynamic simulations, six new likely (C1 to C6) have been reported potential pharmacological treatment.
American trypanosomiasis or Chagas disease, caused by Trypanosoma cruzi (T. cruzi), affects approximately 6–7 million people worldwide. However, its pharmacological treatment causes several uncomfortable side effects, causing patients’ abandonment. Therefore, there is a need for new and better treatments. In this work, the molecular docking of nine hundred twenty-four FDA-approved drugs on three different sites trypanothione reductase T. (TcTR) was carried out to find potential trypanocidal...
Background: Diabetes mellitus is a metabolic disease that causes multiple complications and common comorbidities, which decreases the quality of life for people affected by disease. Sodium glucose cotransporter type 2 (SGLT2) participates in reabsorption 90% kidneys; therefore, it an attractive drug target controlling blood levels. Objective: The aim this work was to obtain new potential SGLT2 inhibitors. Methods: A ligand-based virtual screening (LBVS) from ZINC15, PubChem ChemSpider...
An in silico analysis of the interaction between complex-ligands nine acetylcholinesterase (AChE) structures Lepidopteran organisms and 43 organophosphorus (OPs) pesticides with previous resistance reports was carried out. To predict potential by structural modifications Lepidoptera insects, due to proposed point mutations AChE, a broad performed using computational tools, such as homology modeling molecular docking. Two relevant findings were revealed: (1) Docking results give configuration...
Parasitic diseases, predominantly prevalent in developing countries, are increasingly spreading to high-income nations due shifting migration patterns. The World Health Organization (WHO) estimates approximately 300 million annual cases of giardiasis. emergence drug resistance and associated side effects necessitates urgent research address this growing health concern. In study, we evaluated over eleven thousand pharmacological compounds sourced from the FDA database assess their impact on...
Chagas disease has an ineffective drug treatment despite efforts made over the last four decades. The carbonic anhydrase of Trypanosoma cruzi (α-TcCA) emerged as interesting target for design new antiparasitic compounds due to its crucial role in parasite processes.
AINTEGUMENTA-LIKE/PLETHORA (APB) genes are considered part of the ancestral developmental toolkit in land plants. In Arabidopsis thaliana, these transcription factors induced by auxin and primarily expressed tissues with actively dividing cells, where they play essential roles organ development. Marchantia polymorpha, a liverwort that diverged from A. thaliana early embryophyte evolution, possesses single APB ortholog, MpAINTEGUMENTA (MpANT), encoded its genome. this study, we aimed to...