Theoretical study of solvent and co-solvent effects on the interaction of Flutamide anticancer drug with Carbon nanotube as a drug delivery system

2017 ◽  
Vol 248 ◽  
pp. 490-500 ◽  
Author(s):  
Maedeh Kamel ◽  
Heidar Raissi ◽  
Ali Morsali
2011 ◽  
Vol 21 (39) ◽  
pp. 15456 ◽  
Author(s):  
Ebrahim Mehdipoor ◽  
Mohsen Adeli ◽  
Masoumeh Bavadi ◽  
Pezhman Sasanpour ◽  
Bizhan Rashidian

2011 ◽  
Vol 11 (9) ◽  
pp. 1264-1271 ◽  
Author(s):  
Abdullah-Al-Nahain ◽  
Haeshin Lee ◽  
Young Sun Lee ◽  
Kang Dae Lee ◽  
Sung Young Park

2020 ◽  
Vol 13 (1) ◽  
pp. 2287-2308 ◽  
Author(s):  
Yen Pin Yew ◽  
Kamyar Shameli ◽  
Mikio Miyake ◽  
Nurul Bahiyah Bt Ahmad Khairudin ◽  
Shaza Eva Bt Mohamad ◽  
...  

NANO ◽  
2021 ◽  
pp. 2150106
Author(s):  
Anoop Kumar Pandey ◽  
Vijay Singh ◽  
Apoorva Dwivedi

Karanjin, phytochemical from Pongamia pinnata is reported to be effective against HIV that causes AIDS in humans, however, the delivery of this therapeutic molecule still needs improvement. Hence, this study provides a better understanding of the nonbonded interaction between an anti-HIV drug karanjin and carbon nanotube (CNT) (C56H16). The electronic structure and interaction properties of the molecule karanjin over the surface of CNT were theoretically studied in the gas phase by DFT/B3LYP/6-31G ([Formula: see text]) level of theory for the first time. The UV–Vis spectra and transitions of the karanjin drug, CNT (C56H16) and complex CNT (C-56)/karanjin in gas phase have been calculated by time-dependent density functional theory (TDDFT) for the investigation of adsorption effect. To support our hypothesis, we have performed quantum chemical analysis for CNT (C56H16)/karanjin in water and DMSO solvent. In this process, this CNT (C-56)/karanjin complex enters into affected cell in liquid medium. After that, the drug delivery system CNT (C-56) unloads karanjin at the affected site. The binding character interactive species have been determined by NBO and AIM analysis. The frontier orbital HOMO–LUMO gap, chemical softness, chemical hardness have also been calculated to understand its complete chemical properties. The outcomes from our interaction of drug karanjin with CNT (C56H16) will be instrumental for better drug delivery potential in the upcoming future.


Cellulose ◽  
2020 ◽  
Vol 27 (17) ◽  
pp. 10029-10045
Author(s):  
Ehsan Bahmani ◽  
Hasti Seyyed Zonouzi ◽  
Shahnaz Koushkbaghi ◽  
Farnoosh Keyvani Hafshejani ◽  
Arash Fassadi Chimeh ◽  
...  

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