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BaNDyT: Bayesian Network Modeling of Molecular Dynamics Trajectories.
J Chem Inf Model
January 2025
Department of Computational and Quantitative Medicine, Beckman Research Institute of the City of Hope, 1218 S 5th Ave, Monrovia, California 91016, United States.
Bayesian network modeling (BN modeling, or BNM) is an interpretable machine learning method for constructing probabilistic graphical models from the data. In recent years, it has been extensively applied to diverse types of biomedical data sets. Concurrently, our ability to perform long-time scale molecular dynamics (MD) simulations on proteins and other materials has increased exponentially.
View Article and Find Full Text PDFDiscovery of New Benzohydrazide Derivatives Containing 4-Aminoquinazoline as Effective Agricultural Fungicides, the Related Mechanistic Study, and Safety Assessment.
J Agric Food Chem
January 2025
State Key Laboratory of Green Pesticides, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Center for Research and Development of Fine Chemicals, Guizhou University, Guiyang 550025, PR China.
A total of 38 new benzohydrazide derivatives bearing the 4-aminoquinazoline moiety were designed and synthesized based on the active subunit combination approach and tested in detail for their inhibition activities against eight agricultural phytopathogenic fungi. The bioassay results indicated that many of the synthesized compounds exhibited extraordinary fungicidal activities in vitro against the tested fungi. For example, compounds , , , and had EC (half-maximal effective concentration) values of 0.
View Article and Find Full Text PDFComprehensive Analysis Reveals the Potential Diagnostic Value of Biomarkers Associated With Aging and Circadian Rhythm in Knee Osteoarthritis.
Orthop Surg
January 2025
Department of Orthopedics, Tianjin Medical University General Hospital, International Science and Technology Cooperation Base of Spinal Cord Injury, Tianjin Key Laboratory of Spine and Spinal Cord, Tianjin, China.
Objective: Knee osteoarthritis (KOA) is characterized by structural changes. Aging is a major risk factor for KOA. Therefore, the objective of this study was to examine the role of genes related to aging and circadian rhythms in KOA.
View Article and Find Full Text PDFStructural insights into the role of the prosegment binding loop in a papain-superfamily cysteine protease from Treponema denticola.
Acta Crystallogr F Struct Biol Commun
February 2025
Department of Structural Biology, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo, State University of New York, Buffalo, New York, USA.
Periodontal diseases afflict 20-50% of the global population and carry serious health and economic burdens. Chronic periodontitis is characterized by inflammation of the periodontal pocket caused by dysbiosis. This dysbiosis is coupled with an increase in the population of Treponema denticola, a spirochete bacterium with high mobility and invasivity mediated by a number of virulence factors.
View Article and Find Full Text PDFSystematic Review on 1,2,3-Oxadiazoles, 1,2,4-Oxadiazoles, and 1,2,5-Oxadiazoles in the Antimycobacterial Drug Discovery.
ChemMedChem
January 2025
Charles University Faculty of Pharmacy in Hradec Kralove: Univerzita Karlova Farmaceuticka fakulta v Hradci Kralove, Dept. of pharmaceutical chemistry and pharmaceutical analysis, Ak. Heyrovskeho 1203/8, 50003, Hradec Kralove, Czech Republic, CZECHIA.
Tuberculosis remains a leading global health threat, exacerbated by the emergence of multi-drug-resistant strains. The search for novel therapeutic agents is critical in addressing this challenge. This review systematically summarizes the potential of oxadiazole derivatives as promising candidates in antimycobacterial drug discovery.
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