Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives

G Kirishnamaline, JD Magdaline… - Journal of Molecular …, 2021 - Elsevier
… The DFT calculated frequencies associated with this mode are assigned at 1581, 1575, 1509,
1441 cm −1 for NPT, 1606, 1600, 1471, 1446 cm −1 for DMPT and 1602, 1586, 1566, 1561…

[PDF][PDF] … and geometrical properties of the five anti-cancer drug using density functional theory for understanding their biological and anti-cancer activities

SM Hassani, S Bagheri, H Ghahremani - Ann Biol Res, 2012 - academia.edu
… In this study, Density functional Theory (DFT) calculations were used to optimize the molecular
geometries of Methotrexate, Carmustine, Temozolomide, Tamoxifen and Hydroxifen. The …

Anticancer activity, structure, and theoretical calculation of N-(1-phenyl-3-methyl-4-propyl-pyrazolone-5)-salicylidene hydrazone and its copper (II) complex

Y Zhang, L Zhang, L Liu, J Guo, D Wu, G Xu… - Inorganica Chimica …, 2010 - Elsevier
… more powerful anticancer effectivity than that of the ligand. In order to make its anticancer
The two structures have been both optimized at the DFT/B3LYP level using the 6-31g* basis …

Antimicrobial, anticancer activities, molecular docking, and DFT/B3LYP/LANL2DZ analysis of heterocyclic cellulose derivative and their Cu-complexes

AM Fahim, S Dacrory, AH Hashem, S Kamel - International Journal of …, 2024 - Elsevier
… spectra calculated using DFT/… the DFT basis set 3588 cm −1 , its CH stretching vibrations
of the cellulose oxadiazole structure were observed in the range of 3000 cm −1 , its calculated

… characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity

MM Hammoud, M Khattab, M Abdel-Motaal… - Journal of …, 2023 - Taylor & Francis
… is not within the scope of this article) in order to confirm its potential anticancer activity through
targeting the mitogen-activated protein (MAP) kinases interacting kinase (Mnk) 1 receptor. …

DFT investigation of the mechanism of action of organoiridium (III) complexes as anticancer agents

I Ritacco, N Russo, E Sicilia - Inorganic Chemistry, 2015 - ACS Publications
… that the anticancer activity of such … density functional theory (DFT) calculations, which can
provide valuable information exploitable in optimizing the design of this class of anticancer

Synthesis, DFT computations, molecular docking studies and anticancer activity of 2-(4-fluorophenyl)-3-(5-methylisoxazol-3-yl) thiazolidin-4-one

G Ramesh, B Rathnakar, C Narsaiah… - Chemical Data …, 2022 - Elsevier
calculated by using the DFT/B3LYP/6–311++G(d,p) level. The target compound 3 was
evaluated for in vitro anticancer activity … ADME properties were calculated using SwissADME. …

Synthesis of anti-4-phenoxyphenylaminoglyoxime and its some transition metal complexes: Spectral, DFT, electrochemical and anticancer activity studies

M Findik, A Ucar, E Türkkan, S Pehlivanoglu… - Journal of Molecular …, 2020 - Elsevier
calculated values were compared with the related experimental values. The DFT calculation
… Our data showed that the metal compounds affect positively the cytotoxic activity of the …

Anticancer, antimicrobial, spectral, voltammetric and DFT studies with Cu (II) complexes of 2-hydroxy-5-methoxyacetophenone thiosemicarbazone and its N (4) …

E Türkkan, U Sayin, N Erbilen, S Pehlivanoglu… - Journal of …, 2017 - Elsevier
… The DFT calculationanticancer activity approximately 10-fold as against their ligands that
have been previously studied [13]. Furthermore here we evaluated the anticancer activity of …

Anticancer activity, DNA binding and docking study of M (ii)-complexes (M= Zn, Cu and Ni) derived from a new pyrazine–thiazole ligand: synthesis, structure and DFT

P Bera, A Aher, P Brandao, SK Manna… - New Journal of …, 2021 - pubs.rsc.org
… Comparison of the shape of the HOMO and LUMO orbitals and energy calculations were …
were used for performing DFT calculations. All energy calculations were performed using the …