Carolina Horta Andrade

Carolina Horta Andrade
Universidade Federal de Goiás | UFG · Faculdade de Farmácia (FF)

34.42
 · 
PhD.
About
99
Research items
21,536
Reads
1,026
Citations
Research Experience
Jul 2010
Universidade Federal de Goiás
Position
  • Professor (Full)
Jul 2005 - Apr 2009
University of São Paulo
Position
  • PhD Student
Network
Cited By
Followers
Following
Projects
Projects (4)
Project
Discovery new inhibitors for Kinase protein
Project
The main goal of this project is the planning and identification of new anti-malarial multi-kinase drugs using integrated strategies in Chemistry Medicine, involving bioinformatics, chemoinformatics and experimental evaluation.
Research
Research items (99)
Article
Introduction: The timely identification biologically active chemicals, in disease relevant screening assays, is a major endeavor in drug discovery. The existence of frequent hitters (FHs) in non-related assays poses a formidable challenge in terms of whether to consider these molecules as chemical gold or promiscuous non-selective reactive trash (a...
Article
Aim: Computer-aided drug design approaches were applied to identify chalcones with antiplasmodial activity. Methodology: The virtual screening was performed as follows: structural standardization of in-house database of chalcones; identification of potential Plasmodium falciparum protein targets for the chalcones; homology modeling of the predicted...
Chapter
The exclusive use of praziquantel for the treatment of schistosomiasis has raised concerns about the urgency of new antischistosomal therapies. Nonetheless, pharmaceutical industry still underinvests in new antischistosomal drugs and current drug discovery approaches present technical limitations. So, the demand for innovative antischistosomal drug...
Article
Full-text available
Many drug candidates fail therapeutic development because of poor aqueous solubility. We have conceived a computer-aided strategy to enable polymeric micelle-based delivery of poorly soluble drugs. We built models predicting both drug loading efficiency (LE) and loading capacity (LC) using novel descriptors of drug-polymer complexes. These models w...
Patent
Refere-se à descoberta de novos compostos com potencial candidato a protótipo de fármaco, uma vez que desenvolvemos modelos baseados em formas preditivas para previsão de novos compostos anti-PCM. Os modelos baseados em formas foram aplicados para triagem virtual do banco de dados Specs Natural Products e LabMol e permitiram a seleção de 31 novos p...
Article
As part of a drug discovery program aimed at the identification of anti- Trypanosoma cruzi metabolites from Brazilian flora, four acetogenins (1-4) were isolated from the seeds of Porcelia macrocarpa and were identified by NMR spectroscopy and HRESIMS. The new compounds 1 and 2 displayed activity against the trypomastigote (IC50 = 0.4 and 3.6 μM) a...
Article
Malaria is an infectious disease that affects over 216 million people worldwide, killing over 445,000 patients annually. Due to the constant emergence of parasitic resistance to the current antimalarial drugs, the discovery of new drug candidates is a major global health priority. Aiming to make the drug discovery processes faster and less expensiv...
Data
Supplementary Table S2: Leishmania braziliensis kinases classification following bioinformatics pipeline
Data
Supplementary Table S1: Leishmania infantum kinases classification following bioinformatics pipeline
Data
Supplementary Table S3: Ortholologous kinases between L. infantum, L. braziliensis, L. major; and blast comparisons with human kinases.
Article
Leishmaniasis is a neglected tropical disease caused by parasites of the genus Leishmania (NTD) endemic in 98 countries. Although some drugs are available, current treatments deal with issues such as toxicity, low efficacy, and emergence of resistance. Therefore, there is an urgent need to identify new targets for the development of new antileishma...
Article
Full-text available
Chalcones exhibit a broad spectrum of biological activities, mainly due to α,β-unsaturated ketone, and are precursors of the biosynthesis of flavonoids present in plants. These compounds have been shown to be useful in the biological approach, proven by the broad spectrum of biological activities reported, and also in the technological approach, co...
Article
Virtual screening (VS) has emerged in drug discovery as a powerful computational approach to screen large libraries of small molecules for new hits with desired properties that can then be tested experimentally. Similar to other computational approaches, VS intention is not to replace in vitro or in vivo assays, but to speed up the discovery proces...
Article
Background: From a previous screening of Brazilian biodiversity for antitrypanosomal activity, the n-hexane extract from twigs of Nectandra oppositifolia (Lauraceae) demonstrated in vitro activity against Trypanosoma cruzi. Purpose: To perform the isolation and chemical characterization of bioactive compounds from n-hexane extract from twigs of N....
Article
Aim: The shape-based virtual screening was used for the identification of new compounds anti-paracoccidioidomycosis (PCM). Materials & methods: The study was performed according to the following steps: collection and curation of a dataset of quinolinyl N-oxide chalcones with anti-PCM activity, development and validation of shape-based models, ap...
Article
Full-text available
Background: Malaria is responsible for 429,000 per year deaths worldwide with more than 200 million cases reported in 2015. Increasing parasite resistance has been imposing restrictions to the currently available antimalarial drugs. Thus, the search for new effective and safe antimalarial drugs is therefore crucial in the current scenario. Heterocy...
Article
Full-text available
Malaria is a life-threatening infectious disease caused by parasites of the genus Plasmodium, affecting more than 200 million people worldwide every year and leading to about a half million deaths. Malaria parasites of humans have evolved resistance to all current antimalarial drugs, urging for the discovery of new effective compounds. Given that t...
Article
Full-text available
Few Zika virus (ZIKV) outbreaks had been reported since its first detection in 1947, until the recent epidemics occurred in South America (2014/2015) and expeditiously became a global public health emergency. This arbovirus reached 0.5-1.3 million cases of ZIKV infection in Brazil in 2015 and rapidly spread in new geographic areas such as the Ameri...
Article
Full-text available
Five bis-arylimidamides were assayed as anti- T.cruzi agents using in vitro , in silico and in vivo approaches. All were considered no PAINS, have favorable pharmacokinetic landscape, were active against trypomastigotes and intracellular forms but combined with benznidazole gave no interaction. The most selective (28SMB032) moved to in vivo led to...
Article
Full-text available
Cheminformatics is an interdisciplinary field between chemistry and informatics, which has evolved considerably since its inception in the 1960s. Initially, the cheminformatics community dealt primarily with practical and technical spects of chemical structure representation, manipulation, and processing, while modern research explores a new role:...
Article
Full-text available
Medicinal chemists continue to be fascinated by chalcone derivatives because of their simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a variety of promising biological activities. However, chalcones have still not garnered deserved attention, especially considering their high potential as chemical sources for de...
Article
Full-text available
Medicinal Chemistry includes the invention, discovery, design, identification, and interpretation of the molecular mechanism of action of biologically active compounds. In addition to the discovery of bioactive molecules, Medicinal Chemistry investigates drug metabolism and the relationships between chemical structure and biological activity. The a...
Article
Chemically-induced skin sensitization is a complex immunological disease with a high impact on the quality of life and working ability. Despite some progress in developing alternative methods for assessing skin sensitization of chemical substances, there is no in vitro test that correlates well with human data. Computational QSAR models provide a r...
Article
Full-text available
New anti-tuberculosis (anti-TB) drugs are urgently needed to battle drug-resistant Mycobacterium tuberculosis strains and to shorten the current 6–12-month treatment regimen. In this work, we have continued the efforts to develop chalcone-based anti-TB compounds by using an in silico design and QSAR-driven approach. Initially, we developed SAR rule...
Article
Computational models have earned broad acceptance for assessing chemical toxicity during early stages of drug discovery or environmental safety assessment. The majority of publicly available QSAR toxicity models have been developed for datasets including mostly drugs or drug-like compounds. We have evaluated and compared chemical spaces occupied by...
Article
Leishmaniasis are infectious diseases caused by parasites of genus Leishmania that affect affects 12 million people in 98 countries mainly in Africa, Asia, and Latin America. Effective treatments for this disease are urgently needed. In this study, we present a computer-aided approach to investigate a set of 32 recently synthesized chalcone and cha...
Article
Full-text available
America is still suffering with the outbreak of Zika virus (ZIKV) infection. Congenital ZIKV syndrome has already caused a public health emergency of international concern. However, there are still no vaccines to prevent or drugs to treat the infection caused by ZIKV. The ZIKV NS3 helicase (NS3h) protein is a promising target for drug discovery due...
Article
Full-text available
The Zika virus outbreak in the Americas has caused global concern. To help accelerate this fight against Zika, we launched the OpenZika project. OpenZika is an IBM World Community Grid Project that uses distributed computing on millions of computers and Android devices to run docking experiments, in order to dock tens of millions of drug-like compo...
Article
Skin sensitization is a major environmental and occupational health hazard. Although many chemicals have been evaluated in humans, there have been no efforts to model these data to date. We have compiled, curated, analyzed, and compared the available human and LLNA data. Using these data, we have developed reliable computational models and applied...
Article
Full-text available
Synthetic analogues of marine sponge guanidine alkaloids showed in vitro antiparasitic activity against Leishmania (L.) infantum and Trypanosoma cruzi. Guanidines 10 and 11 presented the highest selectivity index when tested against Leishmania. The antiparasitic activity of 10 and 11 was investigated in host cells and in parasites. Both compounds i...
Article
Full-text available
The Zika virus (ZIKV) is a flavivirus of the family Flaviviridae, which is similar to dengue virus, yellow fever and West Nile virus. Recent outbreaks in South America, Latin America, the Caribbean and in particular Brazil have led to concern for the spread of the disease and potential to cause Guillain-Barré syndrome and microcephaly. Although ZIK...
Article
: Schistosomiasis is a debilitating neglected tropical disease, caused by flatworms of Schistosoma genus. The treatment relies on a single drug, praziquantel (PZQ), making the discovery of new compounds extremely urgent. In this work, we integrated QSAR-based virtual screening (VS) of Schistosoma mansoni thioredoxin glutathione reductase (SmTGR) in...
Article
Structural alerts are widely accepted in chemical toxicology and regulatory decision support as a simple and transparent means to flag potential chemical hazards or group compounds into categories for read-across. However, there has been a growing concern that alerts disproportionally flag chemicals as toxic, which questions their reliability as to...
Article
Full-text available
Schistosomiasis is a neglected tropical disease that affects millions of people worldwide. Thioredoxin glutathione reductase of Schistosoma mansoni (SmTGR) is a validated drug target that plays a crucial role in the redox homeostasis of the parasite. We report the discovery of new chemical scaffolds against S. mansoni using a combi-QSAR approach fo...
Article
Full-text available
Recently, our in silico repositioning-chemogenomics approach predicted paroxetine (PAR), an antidepressant drug, as a inhibitor of Schistosoma mansoni serotonin transporters (SmSERTs), and consequently, a new anti-schistosomal candidate. With the aim of determining the anti-schistosomal activity of this drug, we initially used a spectrophotometric...
Article
Full-text available
Introduction: The almost exclusive use of only praziquantel for the treatment of schistosomiasis has raised concerns about the possible emergence of drug-resistant schistosomes. Consequently, there is an urgent need for new anti-schistosomal drugs. The identification of leads and the generation of high quality data are crucial steps in the early s...
Article
The Zika virus (ZIKV) is a flavivirus of the family Flaviviridae, which is similar to dengue virus, yellow fever and West Nile virus. Recent outbreaks in South America, Latin America, the Caribbean and in particular Brazil have led to concern for the spread of the disease and potential to cause Guillain-Barré syndrome and microcephaly. Although ZIK...
Article
Full-text available
The Zika virus (ZIKV) outbreak in the Americas has caused global concern that we may be on the brink of a healthcare crisis. The lack of research on ZIKV in the over 60 years that we have known about it has left us with little in the way of starting points for drug discovery. Our response can build on previous efforts with virus outbreaks and lean...
Conference Paper
Full-text available
Malaria is one of the leading causes of death by infectious disease worldwide. The widespread of resistance to the current antimalarial drugs makes urgent the search and discovery of new targets and new drugs. A potential target for the development of new antimalarial drugs is deoxyuridine triphosphatase (dUTPase), and it has been validated for Esc...
Conference Paper
The pharmacokinetic properties of absorption, distribution, metabolism and excretion (ADME) play a crucial role in drug discovery and development, since many drug candidates fail due to an inappropriate pharmacokinetic profile. Cytochrome P450 (CYP) enzymes are predominantly involved in Phase 1 metabolism of xenobiotics. Thus, it is important to be...
Chapter
Many drug candidates fail during the drug development process due to an inappropriate pharmacokinetic profile. Biological evaluations are expensive and time consuming, thus, there is a strong need to develop cheap and fast alternatives. Computational methods have earned prestige the last decades as reliable tool to predict biological properties. In...
Article
The blockage of the hERG K+ channels is closely associated with lethal cardiac arrhythmia. The notorious ligand promiscuity of this channel earmarked hERG as one of the most important antitargets to be considered in early stages of drug development process. Herein we report on the development of an innovative and freely accessible web server for ea...
Data
Full-text available
Several non-cardiovascular drugs have been withdrawn from the market due to their critical side effect of inhibiting the human ether-à-go-go related gene (hERG) K+ channels, which may lead to heart arrhythmia and death. Thus, hERG safety testing is an indispensable process that is required by the US FDA. There is considerable interest in developing...
Article
Full-text available
Schistosomiasis is a neglected parasitic tropical disease that claims around 200,000 human lives every year. Praziquantel (PZQ), the only drug recommended by the World Health Organization for the treatment and control of human schistosomiasis, is now facing the threat of drug resistance, indicating the urgent need for new effective compounds to tre...
Article
Full-text available
Morbidity and mortality caused by schistosomiasis are serious public health problems in developing countries. Because praziquantel is the only drug in therapeutic use, the risk of drug resistance is a concern. In the search for new schistosomicidal drugs, we performed a target-based chemogenomics screen of a dataset of 2,114 proteins to identify dr...
Article
Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of che...
Article
Full-text available
Virtual screening (VS) techniques are well-established tools in the modern drug discovery process. The availability knowledge of structural information, indicated by the increasing number of 3D protein structures and the readiness of free databases of commercially available small-molecules, supplies a broad platform for VS. This review summarizes c...
Article
Full-text available
In the drug discovery cascade, metabolism studies should be performed as early as possible to allow an early evaluation of the metabolism profiles of drug candidates. To help design new drug candidates with improved pharmacokinetics, the knowledge of the site of metabolism is necessary. Computational or in silico metabolism approaches can be broadl...
Conference Paper
Full-text available
Several non- cardiovascular drugs have been withdrawn from the market due to their crit. side effect of inhibiting the human ether- a- go- go related gene (hERG) K+ channels, which may lead to heart arrhythmia and death. Thus, hERG safety testing is an indispensable process that is required by the US FDA. There is considerable interest in developin...
Conference Paper
Overview Abstracts of Papers, 248th ACS National Meeting & Exposition, San Francisco, CA, United States, August 10-14, 2014 (2014) Publisher: American Chemical Society, Pages: COMP-322 Abstract Leishmaniases are a group of diseases caused by more than 20 species of protozoan parasite of the genus Leishmania, with diverse clin. manifestations. The...
Article
Full-text available
Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death. As hERG safety testing is a mandatory FDA-required procedure, there is a considerable interest for developing predictive computational tools to identify and filter out poten...
Article
Full-text available
Drug discovery is currently driven by innovation and knowledge employing a combination of experimental and computational methods. Quantitative structure-activity relationships (QSAR) play a critical role in lead discovery and optimization, thus resulting in new drug candidates. 3D-QSAR methods use the information of the tridimensional molecular str...
Article
Full-text available
Flavonoids are natural polyphenols that can be found in many vegetables, citric fruits and dietary supplements and are widely consumed worldwide in the human diet. Over the past 30 years, studies have demonstrated that these compounds present significant biological activities, and their antioxidant properties may be responsible for the prevention o...</