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
calculation and pharmacological testing. It’s found that the Cu(II) complex possesses
more powerful anticancer effectivity than that of the ligand. In order to make its anticancer

Synthesis, theoretical calculation and anticancer activity of 4, 6-diacetylresorcinol-dithiocarbazates and their Copper (II) complexes

FC Lima, YAO Só, R Gargano, M Fujimori… - Journal of Molecular …, 2020 - Elsevier
The present work reports the synthesis and structural elucidation of two dithiocarbazate
ligands derived from 4,6-diacetylresorcinol (H 3 L 1 ) and (H 3 L 2 ) and two Cu(II) complexes, […

Synthesis, density functional theory calculation, molecular docking studies, and evaluation of novel 5‐nitrothiophene derivatives for anticancer activity

D Nuha, AE Evren, ZŞ Çiyanci, HE Temel… - Archiv der …, 2022 - Wiley Online Library
… the synthesized compounds were tested as anticancer agents. In this study, we synthesized
the compounds 2a–2j and investigated their anticancer activity against A549 human lung …

[PDF][PDF] Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT …

RO Oyewole, AK Oyebamiji, B Semire - Heliyon, 2020 - cell.com
… as good anti-cancer activity, its … at calculating the molecular descriptors for anticancer
activities of 1, 2, 3-triazole-pyrimidine hybrids using quantum chemical method and calculations of …

Design, synthesis, molecular modeling, anticancer studies, and density functional theory calculations of 4-(1, 2, 4-triazol-3-ylsulfanylmethyl)-1, 2, 3-triazole derivatives

A Al Sheikh Ali, D Khan, A Naqvi, FF Al-Blewi… - ACS …, 2020 - ACS Publications
… good anticancer activity against the … anticancer activity. Overall, among the synthesized
compounds, compounds 17, 22, and 25 have demonstrated the most potent anticancer activity

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

G Kirishnamaline, JD Magdaline… - Journal of Molecular …, 2021 - Elsevier
… ring systems thereby promote the anticancer activity of the drug … The recent evolution of the
anticancer activity of thiourea … In the present investigation, the theoretical calculations show …

[HTML][HTML] Quantitative structure anti-cancer activity relationship (QSAR) of a series of ruthenium complex azopyridine by the density functional theory (DFT) method

KN N'guessan, MGR Koné, K Bamba… - Computational …, 2017 - scirp.org
… the observed anticancer activities. The molecular descriptors have been calculated only
from the molecular structure of the compounds and predicting the anticancer activities of …

New 7-azaindole palladium and platinum complexes: crystal structures and theoretical calculations. In vitro anticancer activity of the platinum compounds

J Ruiz, V Rodríguez, C de Haro, A Espinosa… - Dalton …, 2010 - pubs.rsc.org
… According to our calculations inclusion of the π-stacked Haza unit is expected to be only
slightly favoured (ΔE = −1.02 kcal mol −1 ). Two sets of binding forces holding together both …

Conformational diversity of anthracycline anticancer antibiotics: A density functional theory calculation

S Zhu, L Yan, X Ji, W Lu - Journal of Molecular Structure: THEOCHEM, 2010 - Elsevier
… , their full potentials as anticancer agents have been hindered by … in terms of anticancer
activity and cardiac tolerability, great … The DOX is the most effective anticancer drug, and causes …

Anticancer activity study and density functional/time-dependent density functional theory (DFT/TD-DFT) calculations of 2 (3), 9 (10), 16 (17), 23 (24)-tetrakis-(6 …

ID Karagöz, Y Yilmaz, K Sanusi - Journal of Fluorescence, 2020 - Springer
… This corroborates the reports of the anticancer activities of the two Pcs as observed in this
work for ZnPc and the work of Castilho-Fernandes et al. for ClAlPc, in which the %cytotoxicity …