Adsorption behaviour on silver nanocolloids at various concentrations of a bioactive therapeutic derivative of methylhydrazine: Experimental, DFT and molecular docking investigations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F23%3A10472135" target="_blank" >RIV/00216208:11160/23:10472135 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ZvDcfj7zdb" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ZvDcfj7zdb</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2023.122312" target="_blank" >10.1016/j.molliq.2023.122312</a>

Result language
angličtina
Original language name
Adsorption behaviour on silver nanocolloids at various concentrations of a bioactive therapeutic derivative of methylhydrazine: Experimental, DFT and molecular docking investigations
Original language description
A detailed theoretical and experimental study was implemented on a novel bioactive molecule 2-(3-bromobenzoyl)-N-methylhydrazine-1-carboxamide (BMC). Density Functional Theory (DFT), Time Dependent (TD)-DFT and Surface Enhanced Raman Scattering (SERS) studies were reported for the adsorption of BMC on silver hydrosols. SERS at various concentrations are discussed and there are orientation changes for BMC with concentration and BMC assumes a tilted orientation with the metal. The adsorption energy of BMC is -64.41 kcal/ mol when adsorbed with Ag6, pointing to a chemisorption process. TD-DFT predicts a Ultraviolet (UV)-vis absorption of 595.11 when BMC adsorbed on Ag6, while that of BMC is 276.12 nm and the redshift, lowered intensity in UV spectra, caused by the aggregation of colloidal silver nano particles, was used to establish the adsorption of BMC on Ag6. Molecular docking is performed on BMC and BMC-Ag6 to find their ability to bind to target proteins, IP0I (human butyrylcholinesterase) and 4PQE (human acetylcholinesterase) and drug likeness properties are also assessed. The binding scores are high for BMC-Ag6 and hence the Ag6 will perform as a drug delivery vehicle.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
30104 - Pharmacology and pharmacy

Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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