A5028159090- Microplastics and Plastic Pollution
- Biomedical Text Mining and Ontologies
- Crystallization and Solubility Studies
- biodegradable polymer synthesis and properties
- X-ray Diffraction in Crystallography
- Molecular Biology Techniques and Applications
- Carbohydrate Chemistry and Synthesis
- Enzyme Structure and Function
- Glycosylation and Glycoproteins Research
- Peptidase Inhibition and Analysis
- Radiomics and Machine Learning in Medical Imaging
- Toxin Mechanisms and Immunotoxins
- Computational Drug Discovery Methods
- Crystallography and molecular interactions
- Biochemical and Structural Characterization
- Click Chemistry and Applications
- Cancer Genomics and Diagnostics
- Research on Leishmaniasis Studies
- Plant biochemistry and biosynthesis
- Chemistry Education and Research
- HIV/AIDS drug development and treatment
- Enzyme Production and Characterization
- Trypanosoma species research and implications
- Natural Products and Biological Research
- Signaling Pathways in Disease
Universidade Estadual de Campinas (UNICAMP)
2024-2025
Universidade Federal do Pará
2014-2022
Universidade Federal do Maranhão
2011-2022
Universidade Federal do Oeste do Pará
2019-2020
Centro Universitário da Cidade
2018
Secretaria de Planejamento e Gestão
2018
Abstract Recently, a bacterium strain of Ideonella sakaiensis was identified with the uncommon ability to degrade poly(ethylene terephthalate) (PET). The PETase from I. 201‐F6 ( Is PETase) catalyzes hydrolysis PET converting it mono(2‐hydroxyethyl) terephthalic acid (MHET), bis(2‐hydroxyethyl)‐TPA (BHET), and (TPA). Despite potential this enzyme for mitigation or elimination environmental contaminants, one limitations use degradation is fact that acts only at moderate temperature due its low...
A combined computational and experimental study aimed to gain insights into the reaction inhibition mechanism of cruzain by dipeptidyl nitriles.
GH 62 arabinofuranosidases are known for their excellent specificity arabinoxylan of agroindustrial residues and synergism with endoxylanases other hemicellulases. However, the low thermostability some enzymes hampers potential industrial applications. Protein engineering research highly desires mutations that can enhance thermostability. Therefore, we employed directed evolution using one round error-prone PCR site-saturation mutagenesis enhancement arabinofuranosidase from Aspergillus...
A química computacional emerge como uma área indispensável na ciência moderna, integrando conceitos de química, física, matemática e da computação para estudar prever estruturas, propriedades comportamentos moleculares. Este artigo revisão aborda os principais métodos utilizados área, classificados em Ab initio, teoria do funcional densidade (DFT), semiempíricos empíricos, destacando suas características, avanços históricos. Os initio DFT, baseados princípios física quântica, fornecem...
One tactic for cysteine protease inhibition is to form a covalent bond between an electrophilic atom of the inhibitor and thiol catalytic cysteine. In this study, we evaluate reaction free energy obtained from hybrid quantum mechanical/molecular mechanical (QM/MM) profile as predictor affinity reversible, inhibitors rhodesain. We demonstrate that calculated with PM6/MM potential in agreement experimental data suggest formation protein environment may be useful tool design.
The virion infectivity factor (Vif) is an accessory protein, which essential for HIV replication in host cells. Vif neutralizes the antiviral protein APOBEC3 through recruitment of E3 ubiquitin ligase complex.Fifty thousand models were generated using ab initio relax protocol Rosetta algorithm from sets three- and nine-residue fragments fragment Monte Carlo insertion-simulated annealing strategy, favors protein-like features, followed by all-atom refinement. In protocol, a constraints...
We have used molecular dynamics (MD) simulations with hybrid quantum mechanics/molecular mechanics (QM/MM) potentials to investigate the reaction mechanism for covalent inhibition of cathepsin K and assess reversibility inhibition. The computed free energy profiles suggest that a nucleophilic attack by catalytic cysteine on inhibitor warhead proton transfer from histidine occur in concerted manner. results indicate is more strongly exergonic alkyne-based inhibitors, which bind irreversibly...
The enzyme 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) is mainly involved in the regulation of cholesterol biosynthesis. HMGR catalyses reduction (HMG-CoA) to mevalonate at expense two NADPH molecules a two-step reversible reaction. In present study, we constructed model human (hHMGR) explore conformational changes complex with HMG-CoA and NADPH. addition, analysed complete sequence Flap domain using molecular dynamics (MD) simulations principal component analysis (PCA). revealed...
The enzyme PETase from
Allosteric changes modulate the enzymatic activity, leading to activation or inhibition of molecular target. Understanding induced fit accommodation mechanism a ligand in its lowest-free energy state and subsequent conformational protein are important questions for drug design. In present study, dynamics (MD) simulations, binding free calculations, principal component analysis (PCA) were applied analyze glycerol-3-phosphate dehydrogenase Leishmania mexicana (LmGPDH) by cofactor substrate...
GH10 xylanases and GH62 Arabinofuranosidases play key roles in the breakdown of arabinoxylans are important tools various industrial biotechnological processes, such as renewable biofuel production, paper industry, production short-chain xylooligosaccharides (XOS) from plant biomass. However, use these enzymes settings is often limited due to their relatively low thermostability reduced catalytic efficiency. To overcome limitations, strategies based on enzymatic chimera construction metal...
UDP-N-acetylglucosamine enolpyruvyl transferase (MurA) is one of the key enzymes involved in peptidoglycan biosynthesis. The peptide HESFWYLPHQSY (called PEP 1354) an inhibitor MurA with IC50 value 200 μm. In this article, we have used FlexPepDock ab-initio protocol from Rosetta program homology modeling and molecular dynamics simulations to analyze, for first time, interaction 1354 enzyme Pseudomonas aeruginosa (MurA-PA). Our results suggest that binds same active site as natural substrate...
Enolpyruvyl transfer from phosphoenolpyruvate (PEP) to the hydroxyl group of shikimate-5-OH-3-phosphate (S3P) is catalyzed by 5-enolpyruvylshikimate 3-phosphate (EPSP) synthase in a reaction that involves breaking C-O bond PEP. Catalysis an addition-elimination mechanism with formation tetrahedral intermediate (THI). Experiments have elucidated THI and breakdown. However, catalytic action EPSP individual roles residues Asp313 Glu341 remains unclear. We used hybrid quantum...
Background: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Pin1) is an enzyme that isomerizes phosphorylated serine or threonine motifs adjacent to proline residues. Pin1 has important roles in several cellular signaling pathways, consequently impacting the development of multiple types cancers. Methods: Based on previously reported inhibitory activity pentacyclic triterpenoids isolated from gum resin Boswellia genus against Pin1, we designed a computational experiment using...
The synthase, 3-deoxy-d-manno-octulosonate 8-phosphate (KDO8P), is a key enzyme for the lipopolysaccharide (LPS) biosynthesis of gram-negative bacteria and potential target developing new antimicrobial agents. In this study, computational molecular modeling methods were used to determine complete structure KDO8P synthase from Neisseria meningitidis investigate mechanism its inhibition by three bisphosphate inhibitors: BPH1, BPH2, BPH3. Our results showed that BPH1 presented protein-ligand...