Spectroscopic, density functional theoretical study, molecular docking, and in vitro studies based on anticancer activity studies against A549 lung cancer cell line of diphenylhydantoin adsorbed on AuNPs surface

被引：3
|
作者：
Shyni, V. [1 ]
Leenaraj, D. R. [2 ]
Ittyachan, Reena [3 ]
Joseph, Lynnette [1 ]
Sajan, D. [1 ]
机构：
[1] Bishop Moore Coll, Dept Phys, Ctr Adv Funct Mat, Mavelikara 690110, Kerala, India
[2] Mar Ivanios Coll, Dept Phys, Thiruvananthapuram, Kerala, India
[3] Sacred Heart Coll, Dept Phys, Chalakudy, Kerala, India
来源：
JOURNAL OF MOLECULAR RECOGNITION | 2021年 / 34卷 / 11期
关键词：
conjugation; Fukui; ICT; molecular docking; MTT assay; SERS; RAMAN-SPECTROSCOPY; VIBRATIONAL-SPECTRA; PHENYTOIN; COMPLEXES; CRYSTAL; SERS; DFT;
D O I：
10.1002/jmr.2916
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The optimized geometry, FT-Raman, FT-IR, surface-enhanced Raman scattering, UV-Vis spectra, frontier molecular orbital analysis, molecular electrostatic potential analysis, and local and global reactivity descriptors of diphenylhydantoin (DPH) and diphenylhydantoin@AuNPs (DPHA) molecule have been investigated with the help of density functional theory method (B3LYP/6-31++G [d,p] together with LANL2DZ) and was compared and analyzed with the corresponding experimental data in order to identify their structural and bonding features responsible for their bioactivity. In-silico (molecular docking) biological activity screening of the molecules together with the in-vitro (SERS and MTT assay) analysis confirms the anticancer activity of DPH and DPHA molecules. The results of the structure-activity studies and bioactivity studies signify that the DPHA molecule is more active than the DPH molecule against lung cancer.
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页数：19
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