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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30104 - Pharmacology and pharmacy

Projekt

—

Návaznosti

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

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

385

Číslo periodika v rámci svazku

September

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

122312

Kód UT WoS článku

001031713500001

EID výsledku v databázi Scopus

2-s2.0-85162199509