Ndjopme Wandji Brice Laure, Tamafo Fouegue Aymard Didier, Nkungli Nyiang Kennet, Ntieche Rahman Abdoul, Wahabou Abdoul
Department of Chemistry, Faculty of Science, The University of Maroua, PO Box 814, Maroua, Cameroon.
Department of Chemistry, Higher Teacher Training College Bertoua, The University of Bertoua, PO Box 652, Bertoua, Cameroon.
R Soc Open Sci. 2022 Apr 6;9(4):211650. doi: 10.1098/rsos.211650. eCollection 2022 Apr.
The sensitivity of pure and doped XN (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 the negative gas-phase adsorption energies -1.37 and -2.09 eV for the most stable configurations of pure BN and AlN pristines, respectively. Considerable charge transfer from TMZ to the FLNs was also revealed via NBO analysis and the Hirshfeld atomic charges, making the dipole moment vector of the molecular complexes to be oriented from the nano-cages to the TMZ moiety. Furthermore, a percentage decrease in the HOMO-LUMO energy gap (Δ ) of 38.09 and 17.72% was obtained for the BN and AlN nano-cages, respectively. The percentage change in Δ was found to be reduced upon doping and solvation of the FLNs. Finally, a recovery time in vacuum ultraviolet light of 1.06 s is found for the complex with pure BN, which in addition to the above-mentioned parameters make this boron nitride cage the best sensor for TMZ, among the FLNs considered in the present work.
本文在气相和水相中，采用DFT/M06 - 2X - D3/6 - 311G(d,p)理论水平，探究了纯的和掺杂的XN（X = B和Al）类富勒烯纳米笼（FLNs）对抗癌药物替莫唑胺（TMZ）的敏感性。观察到FLNs对TMZ具有显著的亲和力，对于纯BN和AlN原始结构的最稳定构型，其气相吸附能分别为-1.37和-2.09 eV。通过NBO分析和Hirshfeld原子电荷也揭示了从TMZ到FLNs的大量电荷转移，使得分子复合物的偶极矩矢量从纳米笼指向TMZ部分。此外，BN和AlN纳米笼的HOMO - LUMO能隙（Δ）分别降低了38.09%和17.72%。发现FLNs掺杂和溶剂化后，Δ的百分比变化减小。最后，发现与纯BN形成的复合物在真空紫外光下的恢复时间为1.06 s，除上述参数外，这使得氮化硼笼在本工作所考虑的FLNs中成为TMZ的最佳传感器。
