Upon various investigations conducted in search for a
nanosensor
material with the best sensing performance, the need to explore these
materials cannot be overemphasized as materials associated with best
sensing attributes are of vast interest to researchers. Hence, there
is a need to investigate the adsorption performances of various metal-doped
fullerene surfaces: C
59
Au, C
59
Hf, C
59
Hg, C
59
Ir, C
59
Os, C
59
Pt, C
59
Re, and C
59
W on thiourea [SC(NH
2
)
2
] molecule using first-principles density functional theory computation.
Comparative adsorption study has been carried out on various adsorption
models of four functionals, M06-2X, M062X-D3, PBE0-D3, and ωB97XD,
and two double-hybrid (DH) functionals, DSDPBEP86 and PBE0DH, as reference
at Gen/def2svp/LanL2DZ. The visual study of weak interactions such
as quantum theory of atoms in molecule analysis and noncovalent interaction
analysis has been invoked to ascertain these results, and hence we
arrived at a conclusive scientific report. In all cases, the weak
adsorption observed is best described as physisorption phenomena,
and CH
4
N
2
S@C
59
Pt complex exhibits
better sensing attributes than its studied counterparts in the interactions
between thiourea molecule and transition metal-doped fullerene surfaces.
Also, in the comparative adsorption study, DH density functionals
show better performance in estimating the adsorption energies due
to their reduced mean absolute deviation (MAD) and root-mean-square
deviation (RMSD) values of (MAD = 1.0305, RMSD = 1.6277) and (MAD
= 0.9965, RMSD = 1.6101) in DSDPBEP86 and PBE0DH, respectively.
Rhenium complexes have been observed experimentally to exhibit good inhibitory activity against malignant cells. Hence, our motivation is to explore this activity from a theoretical perspective. In the present study, density functional theory (DFT) and in silico molecular docking approaches were utilized to unravel the unique properties of metal-based rhenium tricarbonyl complexes as effective anticancer drugs. All DFT calculations and geometric optimizations were conducted using the well-established hybrid functional B3LYP-GD(BJ)/Gen/6-311++G(d,p)/ LanL2DZ computational method. The FT-IR spectroscopic characterization of the complexes:R7), and fac-[Re(Tfpc)(CO) 3 (Im)] (R8) was explored. To gain insights into the electronic structural properties, bioactivity, and stability of these complexes, the highest occupied molecular orbital−lowest unoccupied molecular orbital analysis, binding energy, and topological analysis based on quantum theory of atoms-in-molecules were considered. The anticancer activities of the complexes were measured via in silico molecular docking against human BCL-2 protein (IG5M) and proapoptotic (agonist) BAX 1 protein (450O). The results showed that the studied complexes exhibited good binding affinity (−3.25 to −10.16 kcal/mol) and could cause significant disruption of the normal physiological functions of the studied proteins. The results of DFT calculations also showed that the studied complexes exhibited good stability and are suitable candidates for the development of anticancer agents.
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