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Wyszukujesz frazę "trioxane" wg kryterium: Temat


Wyświetlanie 1-2 z 2
Tytuł:
Design, molecular docking, drug-likeness, and molecular dynamics studies of 1,2,4-trioxane derivatives as novel Plasmodium falciparum falcipain-2 (FP-2) inhibitors
Autorzy:
Ghosh, S.
Chetia, D.
Gogoi, N.
Rudrapal, M.
Powiązania:
https://bibliotekanauki.pl/articles/2096418.pdf
Data publikacji:
2021
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
1
2
4-trioxane
Plasmodium falciparum
drug resistance
molecular docking
molecular dynamics
falcipain 2 inhibitors
Opis:
Despite significant progress made in drug discovery and development over the past few decades, malaria remains a life-threatening infectious disease across the globe. Because of the widespread emergence of drug-resistant strains of Plasmodium falciparum, the clinical utility of existing drug therapies including Artemisinin-based Combination Therapies (ACTs) in the treatment of malaria has been increasingly limited. It has become a serious health concern which, therefore, necessitates the development of novel drug molecules and/or alternative therapies to combat, particularly resistant P. falciparum. The objective of the present study was to develop 1,2,4-trioxane derivatives as novel antimalarial agents that would be effective against resistant P. falciparum. In our study, 15 new trioxane derivatives were designed by molecular modification of the 1,2,4-trioxane scaffold as possible antimalarial agents. Molecular modeling studies of trioxane derivatives were performed based on the CADD approach using Biovia Discovery Studio (DS) 2018 software. The protein-ligand docking study was performed against P. falciparum falcipain 2 (FP-2) using the simulation-based docking protocol LibDock by the flexible docking method. The assessment of drug-likeness, ADMET properties, and toxicity was also performed. Furthermore, the compounds CC3 and CC7, which showed the best binding affinity against the target P. falciparum FP-2, were investigated by molecular dynamics (MD) simulation studies followed by the calculation of MM-PBSA binding free energy of protein-ligand complexes using DS 2020. Results of the docking study showed that among the 15 compounds, three trioxane derivatives were found to possess promising binding affinity with LibDock scores ranging from 117.16 to 116.90. Drug-likeness, ADMET, and toxicity properties were found to be satisfactory for all the compounds. Among the 15 compounds, two compounds, namely CC3 and CC7, showed the highest binding affinity against FP-2 with LibDock score of 117.166 and 117.200, respectively. The Libdock score of the co-crystal inhibitor was 114.474. MD studies along with MM-PBSA calculations of binding energies further confirmed the antimalarial potential of the compounds CC3 and CC7, with the formation of well-defined and stable receptor-ligand interactions against the P. falciparum FP-2 enzyme. Additionally, the selectivity of trioxane hits identified as potential inhibitors of P. falciparum cysteine protease FP-2 was determined on human cysteine proteases such as cathepsins (Cat K and Cat L), which are host homologous. Finally, it was concluded that the newly designed 1,2,4-trioxane derivatives can be further studied for in vitro and in vivo antimalarial activities for their possible development as potent antimalarial agents effective against resistant P. falciparum
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2021, 102, 3; 257-275
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Opracowanie modelu matematycznego reaktora syntezy trioksanu
Mathematical model formulation of the trioxane synthesis reactor
Autorzy:
Pohorecki, R.
Machniewski, P.
Moniuk, Wł.
Powiązania:
https://bibliotekanauki.pl/articles/2071248.pdf
Data publikacji:
2010
Wydawca:
Stowarzyszenie Inżynierów i Techników Mechaników Polskich
Tematy:
formaldehyd
trioksan
model matematyczny
reaktor syntezy trioksanu
formaldehyde
trioxane
mathematical model
trioxane synthesis reactor
Opis:
Wykorzystując dane literaturowe kinetyki reakcji tworzenia trioksanu z wodnych roztworów formaldehydu opracowano model matematyczny reaktora syntezy trioksanu. Model ten został zweryfikowany przy użyciu danych z instalacji przemysłowej. Może być on wykorzystywany do obliczeń optymalizacyjnych węzła syntezy trioksanu.
Making use of literature data on the kinetic of trioxane synthesis, a mathematical model of the trioxane synthesis reactor was developed. This model has been verified on the basis of industrial reactor data. The presented model may be used for optimization of the industrial reactor.
Źródło:
Inżynieria i Aparatura Chemiczna; 2010, 3; 97-98
0368-0827
Pojawia się w:
Inżynieria i Aparatura Chemiczna
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-2 z 2

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