scholarly journals Synthesis, Experimental and Density Functional Theory (DFT) Studies on Solubility of Camptothecin Derivatives

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3170 ◽  
Author(s):  
Chin-Hung Lai ◽  
Chia-Chin Chang ◽  
Yi-Lin Weng ◽  
Ta-Hsien Chuang
Keyword(s):  
Density Functional Theory ◽  
Water Molecule ◽  
Dimethyl Sulfoxide ◽  
Normal Saline ◽  
Density Functional ◽  
Solvent System ◽  
Aprotic Solvents ◽  
Dft Studies ◽  
Functional Theory ◽  
Solvent Systems

Two camptothecin derivatives, 10-cyclohexyl-7-methyl-20(S)-camptothecin and 7-methyl-10-morpholino-20(S)-camptothecin, were synthesized and their differences in solubility were investigated using four chosen solvent systems. Based on our results, 10-cyclohexyl-7-methyl-20(S)-camptothecin exhibited higher solubilities than 7-methyl-10-morpholino-20(S)-camptothecin in polar aprotic solvents. However, these two camptothecin derivatives did not exhibit apparent differences in solubility between 5% dimethyl sulfoxide (DMSO)/95% normal saline co-solvent system and 5% dimethylacetamide (DMAC)/95% normal saline co-solvent system. To rationalize their differences in solubility, we also tried to perform a DFT-B3LYP study to investigate their interaction with one water molecule.

Experimental and density functional theory (DFT) studies on the interactions of Ru(ii) polypyridyl complexes with the RAN triplex poly(U)˙poly(A)*poly(U)

Metallomics ◽  
2014 ◽  
Vol 6 (11) ◽  
pp. 2148-2156 ◽  
Author(s):  
Hong Zhang ◽  
Xuewen Liu ◽  
Xiaojun He ◽  
Ying Liu ◽  
Lifeng Tan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Polypyridyl Complexes

In this paper, the binding of two Ru(ii) complexes with poly(U)˙poly(A)*poly(U) was studied. Furthermore, the effect of factors on the binding difference is discussed.

Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study

2021 ◽  
Author(s):  
Shyama Charan Mandal ◽  
Biswarup Pathak
Keyword(s):  
Density Functional Theory ◽  
Co2 Capture ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Hydrogenation ◽  
Dft Studies ◽  
Functional Theory ◽  
Preferential Pathways

CO2 hydrogenation to CH3OH is a crucial conversion for several purposes. Density functional theory (DFT) studies have been performed to explore the mechanistic pathways of newly reported CO2 capture and...

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

2021 ◽  
Author(s):  
Dong Tian ◽  
Steven R. Denny ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Shyam Kattel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Studies ◽  
Metal Carbides ◽  
Functional Theory ◽  
Future Outlook ◽  
Transition Metal Carbides

This review summarizes density functional theory (DFT) studies of TMCs and TMNs as electrocatalysts. It provides atomistic details of HER, OER, ORR, N2RR and CO2RR and also presents a future outlook in designing TMCs and TMNs based electrocatalysts.

Mechanistic insights into n-BuLi mediated phospha-Brook rearrangement

2019 ◽  
Vol 43 (25) ◽  
pp. 9886-9890
Author(s):  
Santosh Ranga ◽  
Manab Chakravarty ◽  
Tanmay Chatterjee ◽  
Subhas Ghosal
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Brook Rearrangement ◽  
Plausible Mechanism

A plausible mechanism for n-BuLi mediated phospha-Brook rearrangement is proposed and substantiated with the help of 31P-NMR and Density Functional Theory (DFT) studies.

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations

2009 ◽  
Vol 87 (10) ◽  
pp. 1492-1498 ◽  
Author(s):  
Melissa Gajewski ◽  
Mariusz Klobukowski
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Alkaline Earth ◽  
Dft Studies ◽  
Functional Theory ◽  
Alkaline Earth Cations ◽  
Ethylenediamine Tetraacetate

Density functional theory (DFT) calculations for M–(C10H12N2O84–) and M–(H2O)6, where M = Na+, K+, Rb+, Mg2+, Ca2+, and Sr2+, and (C10H12N2O84–) = EDTA4–, were carried out at both all-electron and pseudopotential levels. Results from these four methods were compared, and it was found that the ions bind to EDTA4– with selectivity of Mg2+ > Ca2+ > Sr2+ > Na+ > K+ > Rb+.

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