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| http://dx.doi.org/10.1016/j.opresp.2023.100244 | DOI Listing |
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Identification of novel 3-dehydroquinate dehydratase (DHQD) inhibitors for anti-tuberculosis activity: insights from virtual screening, molecular docking, and dynamics simulations.
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Molecular Biophysics and Structural Biology (MBSB) Group, Department of Biochemistry, University of Johannesburg, Auckland Park Kingsway Campus, Johannesburg, 2006 South Africa.
Tuberculosis (TB) remains a pressing global health concern, causing substantial mortality and morbidity despite existing drugs and vaccines. The escalating challenge of drug-resistant TB underscores the critical need for novel medications. This study focuses on the enzyme 3-hydroquinate dehydratase (DHQD) in the shikimate pathway of (Mtb), essential for Mtb growth.
View Article and Find Full Text PDFThe Development of an Age-Appropriate Fixed Dose Combination for Tuberculosis Using Physiologically-Based Pharmacokinetic Modeling (PBBM) and Risk Assessment.
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Simulations Plus, Inc., 42505 10th Street West, Lancaster, CA 93534-7059, USA.
The combination of isoniazid (INH) and rifampicin (RIF) is indicated for the treatment maintenance phase of tuberculosis (TB) in adults and children. In Brazil, there is no current reference listed drug for this indication in children. Farmanguinhos has undertaken the development of an age-appropriate dispersible tablet to be taken with water for all age groups from birth to adolescence.
View Article and Find Full Text PDFPredicting Tuberculosis Risk in Cattle, Buffaloes, Sheep, and Goats in China Based on Air Pollutants and Meteorological Factors.
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Hainan Key Laboratory of Tropical Animal Reproduction & Breeding and Epidemic Disease Research, School of Tropical Agriculture and Forestry, Hainan University, Haikou 570228, China.
Tuberculosis is a zoonotic chronic respiratory infectious disease caused by the complex. The outbreak and epidemic of tuberculosis can seriously threaten human and veterinary health. To investigate the effects of environmental factors on tuberculosis in domestic ruminants, we collected data regarding the prevalence of tuberculosis in cattle, buffaloes, sheep, and goats in China (1956-2024) from publicly published literature and available databases.
View Article and Find Full Text PDFImpact of strategic public health interventions to reduce tuberculosis incidence in Brazil: a Bayesian structural time-series scenario analysis.
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Curso de Medicina, Universidade Salvador, Salvador, Brazil.
Background: Despite government efforts, tuberculosis (TB) remains a major public health threat in Brazil. In 2023, TB incidence was 39.8 cases per 100,000 population, far above the WHO's target of 6.
View Article and Find Full Text PDFMachine learning-enabled virtual screening indicates the anti-tuberculosis activity of aldoxorubicin and quarfloxin with verification by molecular docking, molecular dynamics simulations, and biological evaluations.
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November 2024
Institute of Medical Information, Chinese Academy of Medical Sciences and Peking Union Medical College, Chaoyang District, Beijing 100020, China.
Drug resistance in Mycobacterium tuberculosis (Mtb) is a significant challenge in the control and treatment of tuberculosis, making efforts to combat the spread of this global health burden more difficult. To accelerate anti-tuberculosis drug discovery, repurposing clinically approved or investigational drugs for the treatment of tuberculosis by computational methods has become an attractive strategy. In this study, we developed a virtual screening workflow that combines multiple machine learning and deep learning models, and 11 576 compounds extracted from the DrugBank database were screened against Mtb.
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