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 …
[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 …
geometries of Methotrexate, Carmustine, Temozolomide, Tamoxifen and Hydroxifen. The …
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
… By gauging the inhibitory effect of the … anticancer activity. Overall, among the synthesized
compounds, compounds 17, 22, and 25 have demonstrated the most potent anticancer activity …
compounds, compounds 17, 22, and 25 have demonstrated the most potent anticancer activity …
First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)
MH Mohammed, FH Hanoon - Solid State Communications, 2021 - Elsevier
… In this work, the structure of the (6-MP, GB, 5-FU, and CP) anticancer drugs are optimized
by using DFT calculations, which implemented in the Gaussian 09 package with basis set …
by using DFT calculations, which implemented in the Gaussian 09 package with basis set …
… arene complexes of curcumin: X-ray and density functional theory structure, synthesis, and spectroscopic characterization, in vitro antitumor activity, and DNA docking …
… The theoretical study involved calculations using software programs from Accelrys. (53)
Density functional theory code DMol3 was applied to calculate energy, geometry, and …
Density functional theory code DMol3 was applied to calculate energy, geometry, and …
… : Design, synthesis, structure elucidation, density functional theory calculations for DNA interaction, antimicrobial and anticancer activities and molecular docking …
LH Abdel‐Rahman, AM Abu‐Dief… - Applied …, 2019 - Wiley Online Library
… Theoretical density functional theory calculations were applied to verify the molecular
geometry of the chelators and their metal chelates. The geometry optimization results are in …
geometry of the chelators and their metal chelates. The geometry optimization results are in …
The prediction of Raman spectra of platinum (II) anticancer drugs by density functional theory
D Michalska, R Wysokiński - Chemical Physics Letters, 2005 - Elsevier
… theoretical calculations of the Raman intensities and the simulated Raman spectra of platinum(II)
complexes. Theoretical Raman spectra of the anticancer … improved anticancer activity, …
complexes. Theoretical Raman spectra of the anticancer … improved anticancer activity, …
[HTML][HTML] … of anti-inflammatory and anticancer activities of poly (lactic-co-glycolic acid)-sulfasalazine microparticle via density functional theory, molecular docking and …
… In the present study, we assessed improvement of anti-inflammatory activity and drug … via
density functional theory (DFT), ADMET, and molecular docking. Our calculated results based …
density functional theory (DFT), ADMET, and molecular docking. Our calculated results based …
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
… Despite the great success of the anthracyclines, their full potentials as anticancer agents have
been … In order to search for better anthracyclines in terms of anticancer activity and cardiac …
been … In order to search for better anthracyclines in terms of anticancer activity and cardiac …
Density functional theory calculations and molecular dynamics simulations of the adsorption of ellipticine anticancer drug on graphene oxide surface in aqueous …
Z Hasanzade, H Raissi - Journal of Molecular Liquids, 2018 - Elsevier
… properties of ellipticine (EPT) anticancer drug on the surface of graphene oxide nanosheet
(GONS) as adsorbents are studied by density functional theory calculation. To study of the …
(GONS) as adsorbents are studied by density functional theory calculation. To study of the …
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