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In Vitro Cytotoxic Potential and Integrated Network Pharmacology, Molecular Docking and Molecular Dynamic Approaches to Decipher the Mechanism of Gymnostachyum febrifugum Benth., in the Treatment of Breast Cancer.
Appl Biochem Biotechnol
January 2025
Yenepoya Research Centre, Yenepoya (Deemed to be University), Mangalore, 575018, Karnataka, India.
Gymnostachyum febrifugum, a less-known ethnomedicinal plant from the Western Ghats of India, is used to treat various diseases and serves as an antioxidant and antibacterial herb. The present study aims to profile the cytotoxic phytochemicals in G. febrifugum roots using GC-MS/MS, in vitro confirmation of cytotoxic potential against breast cancer and an in silico study to understand the mechanism of action.
View Article and Find Full Text PDFSuppressing the progression of bladder cancer using cyclovirobuxine D based on network pharmacology and bioinformatics approaches.
Naunyn Schmiedebergs Arch Pharmacol
January 2025
Department of Urology, Affiliated Xi'an Peoples Hospital (Xi'an Fourth Hospital) of Northwest University, Xi'an, 710000, China.
Limited treatment options are available for bladder cancer (BCa) resulting in extremely high mortality rates. Cyclovirobuxine D (CVB-D), a naturally alkaloid, reportedly exhibits notable antitumor activity against diverse tumor types. However, its impact on CVB-D on BCa and its precise molecular targets remain unexplored.
View Article and Find Full Text PDFModeling and Elucidating the Behavior of a Thermoresponsive LCST Ionic Liquid.
J Chem Inf Model
January 2025
Donostia International Physics Center (DIPC), 20018 Donostia-San Sebastián, Spain.
Desalination of seawater by forward osmosis is a technology potentially able to address the global water scarcity problem. The major challenge limiting its widespread practical application is the design of a draw solute that can be separated from water by an energetically efficient process and then reused for the next cycle. Recent experiments demonstrate that a promising draw solute for forward-osmosis desalination is tetrabutylphosphonium 2,4,6-trimethylbenzenesulfonate ([P][TMBS]).
View Article and Find Full Text PDFPACKMOL-GUI: An All-In-One VMD Interface for Efficient Molecular Packing.
J Chem Inf Model
January 2025
Sino-Finland Joint AI Laboratory for Child Health of Zhejiang Province, Hangzhou 310052, China.
PACKMOL is a widely utilized molecular modeling tool within the computational chemistry community. However, its tremendous advantages have been impeded by the longstanding lack of a robust open-source graphical user interface (GUI) that integrates parameter settings with the visualization of molecular and geometric constraints. To address this limitation, we have developed PACKMOL-GUI, a VMD plugin that leverages the dynamic extensibility of the Tcl/Tk toolkit.
View Article and Find Full Text PDFReversible Isomerization of Stiff-Stilbene by an Oriented External Electric Field.
J Am Chem Soc
January 2025
Key Laboratory for Advanced Materials, Feringa Nobel Prize Scientist Joint Research Center, Frontiers Science Center for Materiobiology and Dynamic Chemistry, Institute of Fine Chemicals, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, P. R. China.
Understanding and effectively controlling molecular conformational changes are essential for developing responsive and dynamic molecular systems. Here, we report that an oriented external electric field (OEEF) is an effective catalyst for the cis-trans isomerization of stiff-stilbene, a key component of overcrowded alkene-based rotary motors. This reversible isomerization occurs under ambient conditions, is free from side reactions, and has been verified using ultraperformance liquid chromatography and UV-vis absorption spectroscopy.
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