A5018426427- Computational Drug Discovery Methods
- Protein Structure and Dynamics
- Genetics, Bioinformatics, and Biomedical Research
- Enzyme Structure and Function
- Bioactive Compounds and Antitumor Agents
- Biofuel production and bioconversion
- Trypanosoma species research and implications
- Bioinformatics and Genomic Networks
- RNA and protein synthesis mechanisms
- Microbial Metabolic Engineering and Bioproduction
- Research on Leishmaniasis Studies
- Biochemical and Molecular Research
- Antimicrobial Peptides and Activities
- Genomics and Phylogenetic Studies
- Science and Education Research
- Mosquito-borne diseases and control
- Education and Digital Technologies
- HIV/AIDS drug development and treatment
- Scientific Computing and Data Management
- Enzyme Production and Characterization
- Venomous Animal Envenomation and Studies
- Click Chemistry and Applications
- Meta-analysis and systematic reviews
- Diverse Scientific Research Studies
- Calcium signaling and nucleotide metabolism
Institut Pasteur de Montevideo
2022-2024
Universidade Federal de Minas Gerais
2018-2023
Universidade Federal do Rio Grande
2022
Universidade de São Paulo
2022
Federal University of São João del-Rei
2022
Fundação Oswaldo Cruz
2014-2019
Protein-peptide interactions play a fundamental role in wide variety of biological processes, such as cell signaling, regulatory networks, immune responses, and enzyme inhibition. Peptides are characterized by low toxicity small interface areas; therefore, they good targets for therapeutic strategies, rational drug planning protein Approximately 10% the ethical pharmaceutical market is protein/peptide-based. Furthermore, it estimated that 40% mediated peptides. Despite fast increase volume...
The worldwide COVID-19 pandemic caused by the coronavirus SARS-CoV-2 urgently demands novel direct antiviral treatments. main protease (Mpro) and papain-like (PLpro) are attractive drug targets among coronaviruses due to their essential role in processing polyproteins translated from viral RNA. In this study, we virtually screened 688 naphthoquinoidal compounds derivatives against Mpro of SARS-CoV-2. Twenty-four were selected evaluated biochemical assays using a fluorogenic substrate....
Essential roles in biological systems depend on protein-ligand recognition, which is mostly driven by specific non-covalent interactions. Consequently, investigating these interactions contributes to understanding how molecular recognition occurs. Nowadays, a large-scale data set of complexes available the Protein Data Bank, what led several tools be proposed as an effort elucidate Nonetheless, there not all-in-one tool that couples statistical, visual, and interactive analysis conserved...
The protozoan cysteine proteases cruzain in Trypanosoma cruzi and rhodesain brucei are therapeutic targets for Chagas disease Human African Trypanosomiasis (HAT), respectively. A benzimidazole series was previously characterized as potent noncovalent competitive inhibitors with activity against trypanosomes. Common structure–activity relationships (SAR) trends structural modifications leading to selectivity each enzyme were described. However, some of these could not be understood based on...
Aim: Discovery of novel SARS-CoV-2 main protease (Mpro) inhibitors using a structure-based drug discovery strategy. Materials & methods: Virtual screening employing covalent and noncovalent docking was performed to discover Mpro inhibitors, which were subsequently evaluated in biochemical cellular assays. Results: 91 virtual hits selected for assays, four confirmed as reversible SARS CoV-2 with IC50 values 0.4–3 μM. They also shown inhibit SARS-CoV-1 human cathepsin L. Molecular dynamics...
Abstract The advent of the high‐throughput next‐generation sequencing produced a large number biological data. Knowledge discovery from huge amount available data requires researchers to develop solid skills in biology and computer science. As majority Bioinformatics professionals are either science or life sciences graduates, teach students computational has become usual. In this article, we reported experience teaching programming for students. Our strategy is composed by explaining basic...
Bioinformatics research depends on high-quality databases to provide accurate results. In silico experiments, correctly performed, may prospect novel discoveries and elucidates pathways for biological experiments through data analysis in large scale. However, most have presented mistakes, such as incorrectly classified or incomplete information. Also, sometimes, mining algorithms cannot treat these errors, leading serious problems the analysis. Manual curation of extracted from literature is...
The NS2B-NS3 protease (NS2B-NS3pro) is regarded as an interesting molecular target for drug design, discovery, and development because of its essential role in the Zika virus (ZIKV) cycle. Although no NS2B-NS3pro inhibitors have reached clinical trials, employment drug-like scaffolds can facilitate screening process new compounds. In this study, we performed a combination ligand-based structure-based silico methods targeting two known non-peptide small-molecule with micromolar inhibitory...
With the use of genetic engineering, modified and sometimes more efficient enzymes can be created for different purposes, including industrial applications. However, building depends on several in vitro experiments, which may result process being expensive time-consuming. Therefore, computational approaches could reduce costs accelerate discovery new technological products. In this study, we present a method, called structural signature variation (SSV), to propose mutations improving...
The NS2B-NS3 protease from Zika virus (ZIKV NS2B-NS3pro) cleaves the viral polyprotein, being essential for its replication and a therapeutic target. Inhibitors that target active site of ZIKV NS2B-NS3pro have been developed, but they tend to unfavorable pharmacokinetic properties due their highly positive charge. Thus, characterization allosteric sites in this provides new strategies inhibitor development. Here, we characterized pocket NS2B-NS3pro, analogous one previously described dengue...
Abstract Background Protein engineering has many applications for industry, such as the development of new drugs, vaccines, treatment therapies, food, and biofuel production. A common way to engineer a protein is perform mutations in functionally essential residues optimize their function. However, discovery beneficial proteins complex task, with time-consuming high cost experimental validation. Hence, computational approaches have been used propose insights experiments narrowing search...
Snake venoms contain various bradykinin-potentiating peptides (BPPs). First studied for their vasorelaxant properties due to angiotensin converting enzyme (ACE) inhibition, these molecules present a range of binding partners, among them the argininosuccinate synthase (AsS) enzyme. This has renewed interest in characterization from biological sources and evaluation pharmacological activities. In work, low molecular weight fraction Bothrops moojeni venom was obtained BPPs were characterized by...
Molecular dynamics (MD) simulations provide an invaluable platform for exploring the of complex biomolecular systems at atomic resolution. However, compatibility issues between force fields and MD software engines can limit interoperability transferability simulations. This work demonstrates successful use coarse-grained SIRAH field on widely used NAMD engine across a range increasingly systems. By leveraging NAMD's ability to read AMBER input files, be run seamlessly NAMD, including its...
Infections produced by hepaciviruses have been associated with liver disease in horses. Currently, at least three viruses belonging to the Flaviviridae family are capable of producing a chronic infection equines: non-primate hepacivirus (NPHV), Theiler's disease-associated virus (TDAV), and equine pegivirus (EPgV). The RNA-dependent RNA polymerases (RdRp) (NS5 protein), from flavivirus family, use de novo synthesis initiate synthesis. two antiviral drugs currently used treat hepatitis C...
Abstract Β-glucosidases are key enzymes used in second-generation biofuel production. They act the last step of lignocellulose saccharification, converting cellobiose glucose. However, most β-glucosidases inhibited by high glucose concentrations, which turns it a limiting for industrial Thus, have been targeted several studies aiming to understand mechanism tolerance, pH and thermal resistance constructing more efficient enzymes. In this paper, we present database β-glucosidase structures,...
Mutation in the ethionamide (ETH) activating enzyme, EthA, is main factor determining resistance to this drug, used treat TB patients infected with MDR and XDR Mycobacterium tuberculosis isolates. Many mutations EthA of ETH resistant (ETH-R) isolates have been described but their roles remain uncharacterized, partly because structural studies on enzyme are lacking. Thus, we took a two-tier approach evaluate two (Y50C T453I) found ETH-R clinical First, combination comparative modeling,...
The Hemiscorpius lepturus scorpion and brown spider Loxosceles intermedia represent a public health problem in Asia America, respectively. Although distinct, these organisms contain similar toxins responsible for the principal clinical signs of envenomation. To better understand properties toxins, we designed study to compare recombinant Heminecrolysin (rHNC) rLiD1, major phospholipase D venom, Using competitive ELISA hemolytic inhibition test, come spot cross reaction between venoms along...