Essential oil of Syzygium boisianum (Gagnep.) Merr. & LMPerry: Chemical compositions, antimicrobial activity, and molecular docking

Article Biochemistry & Molecular Biology

Essential oils of Uvaria boniana - chemical composition, in vitro bioactivity, docking, and in silico ADMET profiling of selective major compounds

Son Ninh The et al.

Summary: GC-MS/GC-FID analysis of Uvaria boniana leaf and twig essential oils revealed multiple constituents with antimicrobial and antiinflammatory activities. Phytochemical investigation showed that the twig oil was more effective in inhibiting the growth of bacteria and fungi compared to the leaf oil, while both oils exhibited antiinflammatory properties. Docking simulations suggested potential antibacterial properties of certain compounds, making them viable candidates for further drug development.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION C-A JOURNAL OF BIOSCIENCES (2022)

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Article Chemistry, Medicinal

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

Jerome Eberhardt et al.

Summary: AutoDock Vina is a widely used open-source program for molecular docking with new features such as support for macrocycles and explicit water molecules. The latest version also includes support for AutoDock4.2 scoring function, simultaneous docking of multiple ligands, and a batch mode for docking a large number of ligands. Python bindings have been implemented to facilitate scripting and workflow development.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

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Article Chemistry, Multidisciplinary