Synthesis, characterization, DFT calculations and anticancer activity of a new oxidovanadium (iv) complex with a ligand derived from o-vanillin and thiophene
… complexation on the anticancer activity as compared with the … a good correlation with the
anticancer activity as compared to … complex with morin displayed anticancer activity, showing IC …
anticancer activity as compared to … complex with morin displayed anticancer activity, showing IC …
Pyridine derivative platinum complexes: Synthesis, molecular structure, DFT and initial anticancer activity studies
… 2 L 2 2 ] complexes are used to calculate the NMR spectra by the DFT/MPW1PW91/LanL2DZ
method using the GIAO method. The theoretical calculation results of the 1 H NMR and 13 …
method using the GIAO method. The theoretical calculation results of the 1 H NMR and 13 …
DFT study of the structural and electronic properties of selected organogold (III) compounds with characteristic anticancer activity
U Ndagi, MM Lawal, ME Soliman - Russian Journal of Physical Chemistry …, 2019 - Springer
… calculations is that compounds having two C–Au bonds are very reactive and promising
anticancer … has been noted to be crucial for their anticancer activities [5, 32]. Solvation is …
anticancer … has been noted to be crucial for their anticancer activities [5, 32]. Solvation is …
Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents …
DA Abdelrheem, AA Rahman, KNM Elsayed… - Journal of molecular …, 2021 - Elsevier
… Also, saringosterol and its 24S and 24R epimers showed antitubercular activity [43]. The
current work is the first report of evaluation the anticancer activity of 24(S)-saringosterol, 24(R)-…
current work is the first report of evaluation the anticancer activity of 24(S)-saringosterol, 24(R)-…
Synthesis, density functional theory calculation, molecular docking studies, and evaluation of novel 5‐nitrothiophene derivatives for anticancer activity
… 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 …
the compounds 2a–2j and investigated their anticancer activity against A549 human lung …
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations
YS Mary, YS Mary, A Bielenica, S Armaković… - Journal of Molecular …, 2021 - Springer
… Quantum mechanics and force field calculations in this research have been performed
using the Schrodinger Suite 2020-4 (SMSS). When the SMSS package was used, a Jaguar [53,54…
using the Schrodinger Suite 2020-4 (SMSS). When the SMSS package was used, a Jaguar [53,54…
Synthesis, crystal structure analysis, spectral investigations (NMR, FT-IR, UV), DFT calculations, ADMET studies, molecular docking and anticancer activity of 2-(1 …
S Murugavel, C Ravikumar, G Jaabil… - Journal of Molecular …, 2019 - Elsevier
… anticancer agents which elevates effectiveness and reduces drug resistance. Present study
was aimed to evaluate the anticancer activity … studied and compared with DFT results. NBO, …
was aimed to evaluate the anticancer activity … studied and compared with DFT results. NBO, …
… , characterization, anticancer activity and DNA interaction studies of new 2-aminobenzothiazole complexes; crystal structure and DFT calculations of [Ag (Habt) 2] …
AA Shabana, IS Butler, DFR Gilson… - Inorganica Chimica …, 2014 - Elsevier
… A theoretical study on [Ag(Habt) 2 ]ClO 4 was undertaken through DFT conformational
analysis. The in vitro anticancer activity was evaluated against human breast cancer (MDA-MB231…
analysis. The in vitro anticancer activity was evaluated against human breast cancer (MDA-MB231…
[HTML][HTML] Revisiting activity of some nocodazole analogues as a potential anticancer drugs using molecular docking and DFT calculations
M Khattab, AA Al‐Karmalawy - Frontiers in Chemistry, 2021 - frontiersin.org
… Although potential anticancer activities of benzimidazole-… Quantum mechanics calculations
were also employed for … is also consistent with the calculated binding affinities. Our study has …
were also employed for … is also consistent with the calculated binding affinities. Our study has …
Synthesis, characterization, thermal, DFT computational studies and anticancer activity of furfural-type schiff base complexes
… and no activity was found. The activity results were calculated as a mean of triplicates. …
Results revealed anticancer activity of cadmium(II) complex is higher with respect to the free …
Results revealed anticancer activity of cadmium(II) complex is higher with respect to the free …
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