scholarly journals Benzofuran–stilbene hybrid compounds: an antioxidant assessment – a DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (21) ◽  
pp. 12971-12980
Author(s):  
Nguyen Van Trang ◽  
Phan Thi Thuy ◽  
Dinh Thi Mai Thanh ◽  
Ninh The Son
Keyword(s):  
Free Radical ◽  
Dft Study ◽  
Hybrid Compound ◽  
Kinetic Reaction ◽  
Hybrid Compounds

The kinetic reaction of the benzofuran–stilbene hybrid compound 5-(2-(2-(4-hydroxyphenyl)benzofuran-5-yl)vinyl)benzene-1,3-diol captures the HOO˙ free radical.

Preparation, structure, characterization and theoretical DFT study of two new hybrid compounds

2020 ◽  
Vol 1208 ◽  
pp. 127816
Author(s):  
Rim Boubakri ◽  
Sarra Soudani ◽  
Frédéric Lefebvre ◽  
Cherif Ben Nasr ◽  
Kamel Kaabi
Keyword(s):  
Structure Characterization ◽  
Dft Study ◽  
Hybrid Compounds

The Chemical Bonding of Organic-Inorganic in Hybrid Compounds

2004 ◽  
Vol 848 ◽  
Author(s):  
Yadong Dai ◽  
Liling Guo ◽  
Minjie Hu ◽  
Kunyu Shi ◽  
Xinmin Min ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energy Density ◽  
Chemical Bonding ◽  
Fermi Energy ◽  
Energy Band Structure ◽  
Bond Orders ◽  
Density Of State ◽  
Hybrid Compound ◽  
Hybrid Compounds ◽  
Calculation Results

ABSTRACTAs has been discussed, research on the electronic structure between organic and inorganic atoms in hybrid compounds has become important. In our study, DV—Xα method was employed to calculate the electronic structure of the hybrid compound. The information obtained from the calculation included orbit charge, bonding order, Fermi energy, density of the state, etc. The influence of organic and inorganic parts on the energy band structure of the hybrid compound was discussed based on the calculation results of Fermi energy and density of state. The chemical bonding between organic and inorganic parts in the hybrid compound was also analyzed in detail according to the orbital charges and bond orders.

Mechanism of addition-fragmentation reaction of thiocarbonyls compounds in free radical polymerization. A DFT study

2014 ◽  
Vol 1027 ◽  
pp. 39-45 ◽  
Author(s):  
Nadjia Latelli ◽  
Nadia Ouddai ◽  
Michel Arotçaréna ◽  
Philippe Chaumont ◽  
Pierre Mignon ◽  
...  
Keyword(s):  
Free Radical ◽  
Radical Polymerization ◽  
Free Radical Polymerization ◽  
Dft Study ◽  
Fragmentation Reaction

PM6 and DFT study of free radical scavenging activity of morin

2012 ◽  
Vol 134 (4) ◽  
pp. 1754-1760 ◽  
Author(s):  
Zoran Marković ◽  
Dejan Milenković ◽  
Jelena Đorović ◽  
Jasmina M. Dimitrić Marković ◽  
Višnja Stepanić ◽  
...  
Keyword(s):  
Free Radical ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Free Radical Scavenging ◽  
Free Radical Scavenging Activity ◽  
Dft Study ◽  
Scavenging Activity

The Band Structure Analysis of the Hybrid Compound (C4H9NH3)2Gel4

2006 ◽  
Vol 111 ◽  
pp. 51-54
Author(s):  
Y.D. Dai ◽  
M.J. Hu ◽  
L.L. Guo ◽  
M.H. Cao ◽  
H.X. Liu
Keyword(s):  
Band Structure ◽  
Structure Analysis ◽  
First Principle ◽  
Primitive Cell ◽  
Hybrid Compound ◽  
Inorganic Hybrid ◽  
Hybrid Compounds ◽  
Compound C ◽  
The Difference ◽  
Set Up

The organic-inorganic hybrid compounds have attracted much attention for their interesting structures and various properties. In present work, we concentrated on the band structures of the hybrid compound (C4H9NH3)2GeI4 and tried to find out the relations between the geometry structure and the properties. The hybrid’s primitive cell was large and including too many atoms, so it was difficult to have a direct and clear analysis on the band structure. The hybrids’ DOS and PDOS were analyzed instead, as it was another effective way to analyze the band structure of the hybrid especially when the band structure was complicated. The model of (C4H9NH3)2GeI4 was set up, and the program based on the first principle had been employed to calculate its band structure. The difference of iodine’s PDOS caused by structure was also discussed.

DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates

2009 ◽  
Vol 42 (8) ◽  
pp. 3033-3041 ◽  
Author(s):  
İ. Değirmenci ◽  
V. Aviyente ◽  
V. Van Speybroeck ◽  
M. Waroquier
Keyword(s):  
Free Radical ◽  
Radical Polymerization ◽  
Free Radical Polymerization ◽  
Dft Study ◽  
Kinetics Of

scholarly journals Synthesis and Cytotoxic Activity of Combretastatin A-4 and 2,3-Diphenyl-2H-indazole Hybrids

2021 ◽  
Vol 14 (8) ◽  
pp. 815
Author(s):  
Jaime Pérez-Villanueva ◽  
Félix Matadamas-Martínez ◽  
Lilián Yépez-Mulia ◽  
Vadim Pérez-Koldenkova ◽  
Martha Leyte-Lugo ◽  
...  
Keyword(s):  
Cytotoxic Activity ◽  
K562 Cells ◽  
Chemotherapeutic Agents ◽  
Cytotoxic Agents ◽  
Hybrid Compound ◽  
Strong Activity ◽  
Reference Drug ◽  
Hybrid Compounds ◽  
Better Than

Cancer is the second leading cause of death, after cardiovascular diseases. Different strategies have been developed to treat cancer; however, chemotherapy with cytotoxic agents is still the most widely used treatment approach. Nevertheless, drug resistance to available chemotherapeutic agents is still a serious problem, and the development of new active compounds remains a constant need. Taking advantage of the molecular hybridization approach, in the present work we designed, synthesized, and tested the cytotoxic activity of two hybrid compounds and seven derivatives based on the structure of combretastatin A-4 and 2,3-diphenyl-2H-indazole. Practical modifications of reported synthetic protocols for 2-pheny-2H-indazole and 2,3-dipheny-2H-indazole derivatives under microwave irradiation were implemented. The cytotoxicity assays showed that our designed hybrid compounds possess strong activity, especially compound 5, which resulted even better than the reference drug cisplatin against HeLa and SK-LU-1 cells (IC50 of 0.16 and 6.63 µM, respectively), and it had similar potency to the reference drug imatinib against K562 cells. Additionally, in silico and in vitro studies strongly suggest tubulin as the molecular target for hybrid compound 5.

4-Aminosalicylic Acid-Based Hybrid Compounds: Synthesis and In Vitro Antiplasmodial Evaluation

2020 ◽  
Vol 17 ◽  
Author(s):  
Siphesihle Jama ◽  
Xhamla Nqoro ◽  
Eric Morifi ◽  
Blessing Atim Aderibigbe
Keyword(s):  
Antimalarial Activity ◽  
Antimalarial Drugs ◽  
Aminosalicylic Acid ◽  
African Region ◽  
Hybrid Compound ◽  
Hybrid Compounds ◽  
Folate Pathway ◽  
Ic50 Value ◽  
Wide Range

Background: Malaria is a deadly and infectious disease responsible for millions of death worldwide mostly in the African region. The malaria parasite has developed resistance to the currently used antimalarial drugs and it has urged researchers to develop new strategies to overcome this challenge by designing different classes of antimalarials. Objectives: A class of hybrid compounds containing 4-aminosalicylic acid moiety was prepared via esterification and amidation reactions and characterized using FTIR, NMR and LC-MS. In vitro antiplasmodial evaluation was performed against asexual NF54 strain of P. falciparum parasites. Method: In this research, known 4-aminoquinoline derivatives were hybridized with 4-aminosalicylic acid to afford hybrid compounds via esterification and amidation reactions. 4-aminosalicylic acid, a dihydrofolate compound inhibits DNA synthesis in the folate pathway and is a potential pharmacophore for the development of antimalarials. Results: The LC-MS, FTIR and NMR analysis confirmed the successful synthesis of the compounds. The compounds were obtained in yields in the range of 63-80%. The hybrid compounds displayed significant antimalarial activity when compared to 4-aminosalicylic acid which exhibited poor antimalarial activity. The IC50 value of the most potent hybrid compound, 9 was 9.54±0.57 nm. Conclusion: 4-aminosalicylic has different functionalities which can be used for hybridization with a wide range of compounds. It is a potential pharmacophore that can be utilized for the design of potent antimalarial drugs. It was found to be a good potentiating agent when hybridized with 4-aminoquinoline derivatives suggesting that they can be utilized for the synthesis of a new class of antimalarials.

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