Acoustic platforms meet MXenes - a new paradigm shift in the palette of biomedical applications.

The wide applicability of acoustics in the life of mankind spread over health, energy, environment, and others. These acoustic technologies rely on the properties of the materials with which they are made of. However, traditional devices have failed to develop into low-cost, portable devices and need to overcome issues like sensitivity, tunability, and applicability in biological in vivo studies. Nanomaterials, especially 2D materials, have already been proven to produce high optical contrast in photoacoustic applications. One such wonder kid in the materials family is MXenes, which are transition metal carbides, that are nowadays flourishing in the materials world. Recently, it has been demonstrated that MXene nanosheets and quantum dots can be synthesized by acoustic excitations. In addition, MXene can be used as a mechanical sensing material for building piezoresistive sensors to realize sound detection as it produces a sensitive response to pressure and vibration. It has also been demonstrated that MXene nanosheets show high photothermal conversion capability, which can be utilized in cancer treatment and photoacoustic imaging (PAI). In this review, we have rendered the role of acoustics in the palette of MXene, including acoustic synthetic strategies of MXenes, applications such as acoustic sensors, PAI, thermoacoustic devices, sonodynamic therapy, artificial ear drum, and others. The review also discusses the challenges and future prospects of using MXene in acoustic platforms in detail. To the best of our knowledge, this is the first review combining acoustic science in MXene research.

Identification of novel C-15 fluoro isosteviol derivatives for GABA-AT inhibition by in silico investigations.

CONTEXT: The treatment of epilepsy is associated with the inhibition of γ-aminobutyric acid-aminotransferase (GABA-AT), which suppresses the concentration of a key neurotransmitter GABA. Isosteviol, a natural bioactive molecule, has been reported to possess an anticonvulsant property. In this work, we first reported a series of C-15 fluoro isosteviol analogs which are bearing different functional groups at C-16 to investigate the interactions with GABA-AT by applying molecular docking and molecular dynamic simulation approach. The results revealed that all fluoro isosteviol analogs displayed a greater binding affinity than references vigabatrin, an FDA-approved GABA-AT inactivator, and CPP-115, which has Orphan Drug Designation status, and positioned at the same binding site as references. Furthermore, molecular dynamic (MD) simulation studies on minimum (A1), maximum (E1) binding energy score of fluoro isosteviol analogs, and isosteviol (G1) revealed their stable complex formation in terms of RMSD, RMSF, RG, and hydrogen bond formation. All analogs were found to have drug-like nature, non-toxic, >80% absorption, and the majority tend to penetrate brain-blood-barrier (BBB). The investigations found in this study can help in the development of isosteviol derivatives as drugs for the treatment of epilepsy. METHODS: The two-dimensional (2D) ligand structures were drawn using ChembioDraw Ultra 14.0. Molecular docking with Autodock4 and molecular dynamic simulation with GROMACS version 2020.1 were performed. The CHARMM27 all-atom force field was applied for writing the topology. Biovia Discovery Studio DS2021 was used for viewing and analyzing the protein-ligand complexes. The data generated from molecular dynamic simulation trajectories were plotted using the Origin® 8 software. The Open Babel software was utilized for extracting SMILEs files of all the fluoro isosteviol analogs. The drug-likeness and ADMET of the molecules were evaluated by SwissADME and ADMETlab 2.0 web tools.