A5070884124- Computational Drug Discovery Methods
- Spectroscopy and Quantum Chemical Studies
- Photochemistry and Electron Transfer Studies
- SARS-CoV-2 and COVID-19 Research
- Protein Structure and Dynamics
- Parasitic Diseases Research and Treatment
- CRISPR and Genetic Engineering
- Parasites and Host Interactions
- Chemical and Physical Properties in Aqueous Solutions
- Surfactants and Colloidal Systems
- Receptor Mechanisms and Signaling
- Piperaceae Chemical and Biological Studies
- Molecular spectroscopy and chirality
- Cholinesterase and Neurodegenerative Diseases
- Medicinal Plants and Neuroprotection
- Mosquito-borne diseases and control
- Free Radicals and Antioxidants
- Chemical Reaction Mechanisms
- Energetic Materials and Combustion
- Enzyme Catalysis and Immobilization
- Vibrio bacteria research studies
- Diverse Scientific Research Studies
- Smart Agriculture and AI
- Industrial Vision Systems and Defect Detection
- Advanced Chemical Physics Studies
Escuela Superior Politecnica del Litoral
2019-2024
Thomas Jefferson University
2020
Universidad Técnica de Manabí
2020
National University of the Littoral
2020
Instituto Venezolano de Investigaciones Científicas
2010-2015
Abstract The global pandemic caused by infections of the new coronavirus (COVID-19) makes it necessary to find possible less toxic and easily accessible therapeutic agents. In this study, we used strategies docking molecular dynamics analyze phytochemical compounds against FDA-approved antimalarial drugs recommended for treatment COVID-19. evaluation was performed with scores MolDock Score Rerank calculated Molegro Molecular. DockThor server generate complexes myPresto dynamic studies....
Recent reports have suggested that the susceptibility of cells to SARS-CoV-2 infection can be influenced by various proteins potentially act as receptors for virus. To investigate this further, we conducted simulations viral dynamics using different cellular systems (Vero E6, HeLa, HEK293, and CaLu3) in presence absence drugs (anthelmintic, ARBs, anticoagulant, serine protease inhibitor, antimalarials, NSAID) been shown impact recognition spike protein based on experimental data. Our...
Background: Hypertension and Chronic Kidney Disease (CKD) are interconnected conditions, with the activation of transcription factor NF-κB playing a crucial role. Sildenafil used for erectile dysfunction pulmonary hypertension, may exhibit anti-inflammatory effects by interacting modulating structure NF-κB. Methods: We employed various computational techniques to explore interaction between sildenafil NF-κB, including molecular docking, dynamics (MD) simulations, elastic network models,...
The global pandemic caused by the new SARS-COV-2 coronavirus makes it necessary to search for drugs its control. Within of this research has been known that ivermectin drug, a FDA-approved which is formulated as an 80:20 mixture B1a and B1b used commonly parasitic infections, inhibitory effect on viruses, includes at in vitro level. In particular case mechanism action remains elusive controversial. Interestingly, energy interaction with any proteins SARS-CoV-2 possible structural alterations...
The pandemic caused by SARS-CoV-2 forces drug research to combat it. Ivermectin, an FDA approved antiparasitic formulated as a mixture 80:20 of the equipotent homologous 22,23 dihydro ivermectin (B1_a and B1_b), which is known inhibit in vitro with mechanism action be defined. It draws attention powerfully that energetic structural perturbation this induces binding on SARS-COV-2 proteins importance for its proliferation ill unknown. Hence what we do exhaustive computational biophysics study...
SARS-CoV-2 has caused millions of infections and more than 600,000 deaths worldwide. Despite the wide number studies to date, there is no specifically effective treatment available for SARS-CoV-2. However, it been proposed target reused drugs with potential antiviral activity interfere between angiotensin-converting enzyme 2 (ACE2) receptor binding domain (RBD) interface avoid cell recognition. Several non-steroidal anti-inflammatory (NSAIDs) have reported some type against a variety viruses...
The enzyme acetylcholinesterase (AChE) plays a crucial role in the termination of nerve impulses by hydrolyzing neurotransmitter acetylcholine (ACh). inhibition AChE has emerged as promising therapeutic approach for management neurological disorders such Lewy body dementia and Alzheimer's disease. potential various compounds inhibitors been investigated. In this study, we evaluated impact natural interest on intrinsic deformability human using computational biophysical analysis. Our...
Clustered Regularly Interspaced Short Palindromic Repeats (CRISPRs), together with cas genes, constitute the systems CRISPR-Cas, a novel type of innate defense system in prokaryotes for destruction exogenous elements (plasmids or phages). The genus Vibrio and Photobacterium represents one main responsible infectious agents aquaculture cause huge losses shrimp industry. few bioinformatic investigations on CRISPR/Cas Vibrionaceae family are mainly oriented to clinical species. Therefore,...
We determined the optical profiles of a molecular system coupled with thermal bath in presence intramolecular coupling. Solvent effects were explicitly considered as random variable by modelling non-radiative interaction solute. Optical susceptibilities stochastic origin solved through cumulant expansions Gaussian distributions considering white noise correlation function. examined behaviour these properties for solvent parameter and coupling parameters. Our results show that intensity...
The growing circular economy trend encourages sustainable materials design. Due to its composition, Brewer's spent grain (BSG) has become an attractive by-product for developing fully bio-based industrial applications. present study aims design fiberboards based on brewer's and a sorbitol glycidyl ether (SGE) epoxy resin through thermopressing. Experimental characterization evaluation were performed the bio-epoxy composite incorporating different BSG amounts. Results presented...
The enzyme acetylcholinesterase (AChE) plays a crucial role in the termination of nerve impulses by hydrolyzing neurotransmitter acetylcholine (ACh). inhibition AChE has emerged as promising therapeutic approach for management neurological disorders such Lewy body dementia and Alzheimer’s disease. potential various compounds inhibitors was investigated. In this study, we evaluated impact natural interest on intrinsic deformability human using computational biophysical analysis. Our...
A strong pump-power dependence of the four-wave mixing (FWM) signal for an aqueous solution Malachite green is reported. The characteristics nonlinear are reproduced by a theoretical model based on coupling between pump-probe, considering fields and propagation effects. effect intramolecular intensity FWM studied using molecule consisting two-coupled harmonic curves electronic energies with minima displaced in energy nuclear positions. Two-vibrational states considered while including...
In this work is reported the study of interaction between ovalbumin protein (OVA) and N-Phthaloyl gamma-aminobutyric acid derivative (NPG). The a kind globular present in chicken eggs, as part serpins family proteins many biological systems natural environment; commonly used food industry pharmaceutical field an alternative material for microencapsulation water-soluble drugs. However, egg has discrete binding sites ligands occur their homologs mammalian. Association constants thermodynamic...
The topological profiles of the nonlinear optical properties a two-level molecular system involving simplified versions intramolecular coupling immersed in thermal reservoir have been studied four-wave mixing (FWM) spectroscopy. Solvent effects explicitly considered by modeling nonradiative interaction with solute as random variable. To formulate solution, it is necessary to introduce stochastic considerations. We assume that system–solvent interactions induce shifts Bohr frequency adiabatic...
The clustered regularly interspaced short palindromic repeats (CRISPR) are genetic sequences that conventionally confer immunity to prokaryotes against invading elements. objective of this work was perform an analysis these at the thermodynamic level, determining minimum free formation energy (MFE) direct (DR) and complete CRISPR structures include spacer (DRSP), analyze possible relationship between energetics associated non-canonical mechanism in 30 prokaryotic reported genomes, understand...