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Virtual screening of potential inhibitors of the ATPase site in Acinetobacter baumannii DNA Gyrase.
Comput Biol Med
January 2025
Laboratorio de Fisicoquímica Analítica, Unidad de Investigación Multidisciplinaria, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, Estado de México, 54714, Mexico. Electronic address:
Bacterial resistance is a global public health problem because of the ineffectiveness of conventional antibiotics against super pathogens. To counter this situation, the search for or design of new molecules is essential to inhibit the key proteins involved in several stages of bacterial infection. One of these key proteins is DNA gyrase, which is responsible for packaging and unfolding of DNA chains during replication.
View Article and Find Full Text PDFD-glucose-conjugated thioureas containing 2-aminopyrimidine as potential multitarget inhibitors for type 2 diabetes mellitus: Synthesis and biological activity study.
Comput Biol Med
January 2025
Faculty of Chemistry, University of Science (Vietnam National University, Hanoi), 19 Le Thanh Tong, Hoan Kiem, Ha Noi, Viet Nam; VNU University of Education, Vietnam National University, Hanoi, 144 Xuan Thuy, Cau Giay, Ha Noi, Viet Nam.
α-d-Glucose-conjugated thioureas 8a-w of substituted 4,6-diaryl-2-aminopyrimindines were designed, synthesized, and screened for their antidiabetic inhibitory activity. The thioureas with the strongest potential inhibitory activity included 8f (IC = 11.32 ± 0.
View Article and Find Full Text PDFLeveraging molecular dynamics, physicochemical, and structural analysis to explore OMP33-36 protein as a drug target in Acinetobacter baumannii: An approach against nosocomial infection.
J Mol Graph Model
January 2025
Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow Campus, Gomtinagar Extension, Lucknow, 226028, India; Research Cell, Amity University Uttar Pradesh, Lucknow Campus, India. Electronic address:
The Acinetobacter baumannii is a member of the "ESKAPE" bacteria responsible for many serious multidrug-resistant (MDR) illnesses. This bacteria swiftly adapts to environmental cues leading to the emergence of multidrug-resistant variants, particularly in hospital/medical settings. In this work, we have demonstrated the outer membrane protein 33-36 (Omp33-36) porin as a potential therapeutic target in A.
View Article and Find Full Text PDFHigh-Purity Ethylene Production from Ethane/Ethylene Mixtures at Ambient Conditions by Ethane-Selective Fluorine-Doped Activated Carbon Adsorbents.
ACS Appl Mater Interfaces
January 2025
Department of Chemical Engineering, University of Patras, Patras 26504, Greece.
Energy-efficient separation of light alkanes from alkenes is considered as one of the most important separations of the chemical industry today due to the high energy penalty associated with the applied conventional cryogenic technologies. This study introduces fluorine-doped activated carbon adsorbents, where elemental fluorine incorporation into the carbon matrix plays a unique role in achieving high ethane selectivity. This enhanced selectivity arises from specific interactions between surface-doped fluorine atoms and ethane molecules, coupled with porosity modulation.
View Article and Find Full Text PDFTotal population for a resource-limited single consumer model.
J Math Biol
January 2025
Department of Integrative Biology, Oklahoma State University, Stillwater, OK, 74078, USA.
In the past several decades, much attention has been focused on the effects of dispersal on total populations of species. In Zhang (EL 20:1118-1128, 2017), a rigorous biological experiment was performed to confirm the mathematical conclusion: Dispersal tends to enhance populations under a suitable hypothesis. In addition, mathematical models keeping track of resource dynamics in population growth were also proposed in Zhang (EL 20:1118-1128, 2017) to understand this remarkable phenomenon.
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