Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, ang MM-PBSA Calculations toward the Identification of Potential Novel Ricin Inhibitors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11150%2F20%3A10418790" target="_blank" >RIV/00216208:11150/20:10418790 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00179906:_____/20:10418790

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=.e0D5tSWlJ" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=.e0D5tSWlJ</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/toxins12120746" target="_blank" >10.3390/toxins12120746</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, ang MM-PBSA Calculations toward the Identification of Potential Novel Ricin Inhibitors

Popis výsledku v původním jazyce

Ricin is a toxin found in the castor seeds and listed as a chemical weapon by the Chemical Weapons Convention (CWC) due to its high toxicity combined with the easiness of obtention and lack of available antiodotes. The relatively frequent episodes of usage or attempting to use ricin in terrorist attacks reinforce the urge to develop an antidote for this toxin. In this sense, we selected in this work the current RTA (ricin catalytic subunit) inhibitor with the best experimental performance, as a reference molecule for virtual screening in the PubChem database. The selected molecules were then evuluated through docking studies, followed by drug-likeness investigation, molecular dynamics simulations and Molecular Mechanics Poisson-Boltzmann Surface Area calculations.

Název v anglickém jazyce

Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, ang MM-PBSA Calculations toward the Identification of Potential Novel Ricin Inhibitors

Popis výsledku anglicky

Ricin is a toxin found in the castor seeds and listed as a chemical weapon by the Chemical Weapons Convention (CWC) due to its high toxicity combined with the easiness of obtention and lack of available antiodotes. The relatively frequent episodes of usage or attempting to use ricin in terrorist attacks reinforce the urge to develop an antidote for this toxin. In this sense, we selected in this work the current RTA (ricin catalytic subunit) inhibitor with the best experimental performance, as a reference molecule for virtual screening in the PubChem database. The selected molecules were then evuluated through docking studies, followed by drug-likeness investigation, molecular dynamics simulations and Molecular Mechanics Poisson-Boltzmann Surface Area calculations.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30103 - Neurosciences (including psychophysiology)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Toxins

ISSN

2072-6651

e-ISSN

—

Svazek periodika

12

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

14

Strana od-do

746

Kód UT WoS článku

000603102700001

EID výsledku v databázi Scopus

2-s2.0-85097035699