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- W4283264734 endingPage "113797" @default.
- W4283264734 startingPage "113797" @default.
- W4283264734 abstract "In this work, the sensitivity and reactivity of graphene like 2D nanosheets such as BNNS, AlNNS, GaNNS and InNNS towards ciclopirox (CPX), 5-fluorouracil (5-FU) and nitrosourea (NU) anticancer drugs have been investigated by DFT calculations. The adsorption energies and charge transfer calculations predict that among the four nanosheets, GaNNS is more attractive towards the CPX and 5-FU drugs whereas InNNS show more absorptivity towards NU drug in both gas as well as water media. The obtained adsorption energies for CPX/GaNNS, 5-FU/GaNNS and NU/InNNS are −1.39, −0.84 and −0.82 eV respectively. Dipole moment and COSMO surface analysis predicted that AlNNS and GaNNS show more solubility in solvent media like water media. QTAIM analysis suggests that non-covalent interaction occurred in all complexes except 5-FU/AlNNS, CPX/GaNNS and 5-FU/GaNNS where partially covalent and partially electrostatic interaction occurs in the complexes. Therefore, among the four nanosheets GaNNS may be used as promising nanocarrier for CPX and 5-FU whereas InNNS for NU anticancer drug." @default.
- W4283264734 created "2022-06-23" @default.
- W4283264734 creator A5003206422 @default.
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- W4283264734 creator A5067185825 @default.
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- W4283264734 creator A5088546149 @default.
- W4283264734 date "2022-08-01" @default.
- W4283264734 modified "2023-10-03" @default.
- W4283264734 title "Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations" @default.
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- W4283264734 doi "https://doi.org/10.1016/j.comptc.2022.113797" @default.
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