DFT investigation on the application of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide

The sensitivity of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages (FLNs) toward the anti-cancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6-311G(d,p) theoretical level in both gas phase and water. A noticeable affinity of the FLNs toward TMZ was observed along with th...

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出版年:	Royal Society Open Science
主要な著者:	Brice Laure Ndjopme Wandji, Aymard Didier Tamafo Fouegue, Nyiang Kennet Nkungli, Rahman Abdoul Ntieche, Abdoul Wahabou
フォーマット:	論文
言語:	英語
出版事項:	The Royal Society 2022-04-01
主題:	temozolomide fullerene-like nano-cages DFT adsorption
オンライン･アクセス:	https://royalsocietypublishing.org/doi/10.1098/rsos.211650