A5074050655- Free Radicals and Antioxidants
- Vanadium and Halogenation Chemistry
- Ion channel regulation and function
- Metal complexes synthesis and properties
- Chemical Reaction Mechanisms
- Computational Drug Discovery Methods
- Metal-Catalyzed Oxygenation Mechanisms
- Electrochemical Analysis and Applications
- Nonlinear Optical Materials Research
- Photochemistry and Electron Transfer Studies
- Neuroscience and Neuropharmacology Research
- Advanced Chemical Physics Studies
- Pharmacological Receptor Mechanisms and Effects
- Biological Research and Disease Studies
- Polyamine Metabolism and Applications
- Neuropeptides and Animal Physiology
- Nicotinic Acetylcholine Receptors Study
- Nitric Oxide and Endothelin Effects
- Magnetism in coordination complexes
- Alzheimer's disease research and treatments
- Biochemical effects in animals
- Bioactive Compounds and Antitumor Agents
- Synthesis and Biological Evaluation
- Organic Chemistry Cycloaddition Reactions
- Molecular spectroscopy and chirality
Benemérita Universidad Autónoma de Puebla
2006-2024
Institute of Bioinformatics and Applied Biotechnology
2024
TecMilenio University
2014
In the search to cover urgent need combat infectious diseases, natural products have gained attention in recent years. The caespitate molecule, isolated from plant Helichrysum caespititium of Asteraceae family, is used traditional African medicine. Caespitate an acylphloroglucinol with biological activity. Acylphloroglucinols attracted for treating tuberculosis due their structural characteristics, highlighting stabilizing effect intramolecular hydrogen bonds (IHBs). this work, a...
Modulation of the CXCL12-CXCR4 signaling axis is utmost importance due to its central involvement in several pathological disorders, including inflammatory diseases and cancer. Among different currently available drugs that inhibit CXCR4 activation, motixafortide-a best-in-class antagonist this GPCR receptor-has exhibited promising results preclinical studies pancreatic, breast, lung cancers. However, detailed information on interaction mechanism motixafortide still lacking. Here, we...
The cannabinoid receptors (CB1/CB2) and the T-type calcium channels are involved in disorders associated with both physiological pain depressive behaviors. Valuable pharmacological species carbazole derivatives such as NMP-4, NMP-7, NMP-181 (Neuro Molecular Production) regulate biological entities. In this work, DFT calculations were performed to characterize theoretically their structural chemical reactivity properties using BP86/cc-pVTZ level of theory. molecular orbital contributions...
Regulation of cellular excitability and oscillatory behavior resting membrane potential in nerve cells are largely mediated by the low-voltage activated T-type calcium channels. This channel family is constituted three isoforms, namely, CaV3.1, CaV3.2, CaV3.3, that distributed nervous system other parts body. Dysfunction channels associated with a wide range pathophysiologies including epilepsy, neuropathic pain, cardiac problems, major depressive disorders. Due to their pharmacological...
Coumarins are bioactive substances of the benzo‐α‐pyrone family, which have shown antioxidant, antiviral, anti‐inflammatory and antitumor activities, among others. 7‐Hydroxycoumarin 6,7‐dihydroxycoumarin (esculetin) two coumarin derivatives that been reported to exhibit activity, but action mechanism underlying this activity remains unknown. In work, elucidate mechanism, a theoretical study local global electronic reactivity properties series hydroxylated dihydroxylated with possible is...
The anandamide is a relevant ligand due to its capacity of interacting with several proteins, including the T-type calcium channels, which play an important role in neuropathic pain and depression disorders. Hence, detailed characterization chemical properties conformational stability may provide valuable information understand behavior biological context. Herein, conceptual DFT QTAIM analyses were performed theoretically characterize reactivity structural conformations anandamide, using...
Abstract Anandamide, an endogenous fatty acid, displays a wide conformational space due to the nature of its chemical structure, particularly polyunsaturated aliphatic chain component (omega‐6 acid). Six main minima are considered after search based on MM+ method, namely, extended shape, U‐shape, and hairpin shape with either open or closed conformation ethanolamide (EA) ring. For these six conformers, DFT calculations were performed theoretically characterize their structural stability, NMR...
Photosynthesis is the physical-chemistry phenomenon most amazing on our planet. It has marveled at humans since thousands of years ago. important biological process in nature, about which a lot thought to be known; however, we do not know enough. made through big pigment-protein associations located plant and algae organelles some bacteria. Some these complexes are known, but others still under investigation. From theoretical point view, investigations focus different paths; study structural...
El oxígeno es el principal componente que requieren las células de un organismo vivo para obtener energía y esta manera sea capaz realizar sus actividades metabólicas forma adecuada. Entonces, ¿podrán existir algunas sin suministro oxígeno? La respuesta sí. Por increíble parezca, existen en diversos padecimientos son capaces permanecer vivas a bajas concentraciones oxígeno. Esto posible debido una serie mecanismos moleculares se activan al percibir este estado hipoxia, como la expresión...
La fotosíntesis es el fenómeno fisicoquímico más sorprendente de nuestro planeta, ha maravillado a los humanos desde hace miles años. Es proceso biológico importante la naturaleza, del cual se piensa que conoce mucho, sin embargo, desconocemos lo sabemos. El realiza través unas asociaciones masivas pigmentos con proteínas localizadas en organelos plantas o algas y también ciertas bacterias. Algunas estas agrupaciones son conocidas otras siguen estudiando. Desde punto vista teórico las...
Development of two biosensors to detect biogenic amines was carried out using immobilized diamine oxidase from Pisum sativum on 3-APTMS-functionalized SiO2 substrates with either glutaraldehyde or terephthalaldehyde as crosslinkers. The assembly process validated by FT-IR, SEM-EDX, and AFM. Biosensor responses were c.a. 3-fold lower compared the free enzyme kinetics assessed UV/VIS spectrophotometry. calculated initial velocities (ΔAbs·min-1) for in given order (3.2 ± 0.68) × 10–2, (0.48...
Anandamide, an endogenous fatty acid, displays a wide conformational space due to the nature of its chemical structure, particularly polyunsaturated aliphatic chain component (omega-6 acid). Six main minima are considered after search based on MM+ method, namely, extended shape, U-shape, and hairpin shape with either open or closed conformation ethanolamide (EA) ring. For these six conformations, DFT calculations were performed theoretically characterize their structural stability, NMR IR...