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Identification of key regulators in pancreatic ductal adenocarcinoma using network theoretical approach.
PLoS One
January 2025
Department of Chemistry, Ashoka University, Sonipat, Haryana, India.
Pancreatic Ductal Adenocarcinoma (PDAC) is a devastating disease with poor clinical outcomes, which is mainly because of delayed disease detection, resistance to chemotherapy, and lack of specific targeted therapies. The disease's development involves complex interactions among immunological, genetic, and environmental factors, yet its molecular mechanism remains elusive. A major challenge in understanding PDAC etiology lies in unraveling the genetic profiling that governs the PDAC network.
View Article and Find Full Text PDFIntramolecular Redox-driven Synthesis of Mono- and Diradical Iridium(III) Complexes: Insights into Molecular and Electronic Structure, Electrochemistry, and Spin-Communication.
Chemistry
January 2025
Jadavpur University, Chemistry, 188 Raja S. C. Mallick Road, 700032, Kolkata, INDIA.
Two π-radical complexes containing bisazo-aromatic-centered radical anion (1•-) were synthesized through in-situ electron transfer from metal-to-ligand using [IrI] and 2-(2-Pyridylazo)azobenzene (1) in inert hydrocarbon solvent. These are characterized as diradical [IrIII(1•-)2]+[2]+ and monoradical [IrIII(1•-)Cl2(PPh3)] 3. In contrast, a rare metal-mediated hydrolytic cleavage of the C(sp2)-N bond occurred in protic solvent resulting in quaternary radical complex [IrIII(1•-)(1')(PPh3)]+(4)+.
View Article and Find Full Text PDFMolecular Modeling on Duplexes with Threose-Based TNA and TPhoNA Reveals Structural Basis for Different Hybridization Affinity toward Complementary Natural Nucleic Acids.
J Chem Theory Comput
January 2025
Laboratory of Medicinal Chemistry, Rega Institute for Medicinal Research, Herestraat 49, Box 1030, Leuven B-3000, Belgium.
Synthetic nucleic acids, also defined as xenobiotic nucleic acids (XNAs), opened an avenue to address the limitations of nucleic acid therapeutics and the development of alternative carriers for genetic information in biotechnological applications. Two related XNA systems of high interest are the α-l-threose nucleic acid (TNA) and (3'-2') phosphonomethyl threosyl nucleic acid (tPhoNA), where TNAs show potential in antisense applications, whereas tPhoNAs are investigated for their predisposition toward orthogonal genetic systems. We present predictions on helical models of TNA and tPhoNA chemistry in homoduplexes and in complex with native ribose chemistries.
View Article and Find Full Text PDFDevelopmental basis of natural tooth shape variation in cichlid fishes.
Naturwissenschaften
January 2025
Institute of Bioengineering and Biosciences, School of Biological Sciences, Georgia Institute of Technology, Atlanta, GA, USA.
While most dentate non-mammalian vertebrates possess simple conical teeth, some demonstrate complex tooth shapes. Lake Malawi cichlid fishes are an extreme example of this, exhibiting a myriad of tooth shapes driven by an ecologically derived rapid evolution of closely related but distinct species. Tooth shape in mammals is generally considered to be established by signaling centers called primary and secondary enamel knots, which are not believed to be present in non-mammalian vertebrates.
View Article and Find Full Text PDFComputational Modeling of Electrocatalysts for CO Reduction: Probing the Role of Primary, Secondary, and Outer Coordination Spheres.
Acc Chem Res
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The Department of Chemistry, State University of New York at Binghamton, Binghamton, New York 13902, United States.
ConspectusIn the search for efficient and selective electrocatalysts capable of converting greenhouse gases to value-added products, enzymes found in naturally existing bacteria provide the basis for most approaches toward electrocatalyst design. Ni,Fe-carbon monoxide dehydrogenase (Ni,Fe-CODH) is one such enzyme, with a nickel-iron-sulfur cluster named the C-cluster, where CO binds and is converted to CO at high rates near the thermodynamic potential. In this Account, we divide the enzyme's catalytic contributions into three categories based on location and function.
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