A5022310035- Computational Drug Discovery Methods
- Protein Structure and Dynamics
- Receptor Mechanisms and Signaling
- Crystallography and molecular interactions
- Traditional and Medicinal Uses of Annonaceae
- Chemical Synthesis and Analysis
- Synthesis and Biological Evaluation
- Molecular spectroscopy and chirality
- Advanced Chemical Physics Studies
- Chemical synthesis and alkaloids
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- DNA and Nucleic Acid Chemistry
- Synthesis and biological activity
- Bioactive Compounds and Antitumor Agents
- Axial and Atropisomeric Chirality Synthesis
- Cholinesterase and Neurodegenerative Diseases
- Chemical Reaction Mechanisms
- Advanced NMR Techniques and Applications
- Organic Chemistry Cycloaddition Reactions
- Photochemistry and Electron Transfer Studies
- Analytical Chemistry and Chromatography
- Carbohydrate Chemistry and Synthesis
- Synthesis and Properties of Aromatic Compounds
- Enzyme Structure and Function
National University of San Luis
2010-2024
Centro Científico Tecnológico - San Luis
2011-2019
Consejo Nacional de Investigaciones Científicas y Técnicas
2013-2019
Universitat de València
2002
A molecular modeling study on dihydrofolate reductase (DHFR) inhibitors was carried out. By combining dynamics simulations with semiempirical (PM6), ab initio, and density functional theory (DFT) calculations, a simple generally applicable procedure to evaluate the binding energies of DHFR interacting human enzyme is reported here, providing clear picture interactions these ligands from both structural energetic viewpoints. reduced model for pocket used. This approach allows us perform more...
We report here an exhaustive and complete conformational study on the potential energy hypersurface (PEHS) of dopamine (DA) interacting with D2 receptor (D2–DR). A reduced 3D model for binding pocket human D2–DR was constructed basis theoretical structure bacteriorhodopsin. In our system, only 13 amino acids were included to perform quantum mechanics calculations. To obtain different complexes DA/D2–DR, we combined semiempirical (PM6), DFT (B3LYP/6-31G(d)), QTAIM The molecular flexibility DA...
Two new alkaloids, 4-O-methylnangustine (1) and 7-hydroxyclivonine (2) (montanine homolycorine types, respectively), four known alkaloids were isolated from the bulbs of Hippeastrum argentinum, their cholinesterase-inhibitory activities evaluated. These compounds identified using GC-MS, structures defined by physical data analysis. Compound 2 showed weak butyrylcholinesterase (BuChE)-inhibitory activity, with a half-maximal inhibitory concentration (IC50) value 67.3 ± 0.09 μM. To better...
A series of 1-substituted 3,4-dihydroisoquinolines were synthesized and tested in vitro against the leukemia L 1210 cell line to evaluate their ability perturb cycle by arresting cells G1 phase. 1-Benzoylimines, 1-phenylimines, 1-alkylimines synthesized. The most powerful cytotoxic derivatives, 1-benzoyl-3,4-dihydroisoquinolines (1-26), obtained from amides I via 1-benzyl-3,4-dihydroisoquinoline good yield a direct selective oxidation benzylic carbon corresponding imines through 10% Pd/C...
Dual peroxisome proliferator-activated receptor-α/γ (PPARα/γ) agonists regulate both lipid and glucose homeostasis under different metabolic conditions can exert anti-inflammatory activity. We investigated the potential dual PPARα/γ agonism of prenylated benzopyrans polycerasoidol (1) polycerasoidin (2) their derivatives for novel drug development. Nine semisynthetic were prepared from natural (2), which evaluated PPARα, -γ, -δ retinoid X receptor-α activity in transactivation assays....
The multidimensional conformational potential energy hypersurface (PEHS) of cyclic Gly-Gly-Gly (1,4,7-triazonane-2,5,8-trione) was comprehensively investigated at the Hartree−Fock (RHF/6-31G(d)) level theory. equilibrium structures, their relative stability, and transition state (TS) structures involved in interconversion pathways were analyzed. aug-cc-pVTZ//B3LYP/6-311++G** single point calculations predict a trans−cis−cis conformation as energetically preferred form for this compound....
Human pathogenic gram‐negative bacteria, such as enteropathogenic Escherichia coli (EPEC), rely on type III secretion systems (T3SS) to translocate virulence factors directly into host cells. The coiled‐coil domains present in the structural proteins of T3SS are conformed by amphipathic alpha‐helical structures that play an important role protein‐protein interaction and essential for assembly translocation complex. To investigate inhibitory capacity these EPEC, we synthesized peptides...
Abstract The multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels theory. equilibrium structures, their relative stability, Transition State (TS) structures involved in conformational interconversion pathways were analyzed. Aug-cc-pVTZ//B3LYP/6-311++G(d,p) MP2/6-31G(d)//B3LYP/6-311++G(d,p) single point calculations predict a symmetric cis-cis-cis...