Chemoenzymatic synthesis of new derivatives of glycyrrhetinic acid with antiviral activity. Molecular docking study

2018 ◽  
Vol 78 ◽  
pp. 210-219 ◽  
Author(s):  
M. Antonela Zígolo ◽  
Maximiliano Salinas ◽  
Laura Alché ◽  
Alicia Baldessari ◽  
Guadalupe García Liñares
Keyword(s):  
Molecular Docking ◽  
Antiviral Activity ◽  
Docking Study ◽  
Glycyrrhetinic Acid ◽  
Chemoenzymatic Synthesis ◽  
Molecular Docking Study ◽  
Derivatives Of

scholarly journals Toluene Dioxygenase-Catalyzed cis-Dihydroxylation of Quinolines: A Molecular Docking Study and Chemoenzymatic Synthesis of Quinoline Arene Oxides

2021 ◽  
Vol 8 ◽  
Author(s):  
Derek R. Boyd ◽  
Narain D. Sharma ◽  
Pui L. Loke ◽  
Jonathan G. Carroll ◽  
Paul J. Stevenson ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Docking Studies ◽  
Chemoenzymatic Synthesis ◽  
Autodock Vina ◽  
Molecular Docking Study ◽  
Toluene Dioxygenase ◽  
Arene Oxide ◽  
Carbocyclic Rings ◽  
Derivatives Of

Molecular docking studies of quinoline and 2-chloroquinoline substrates at the active site of toluene dioxygenase (TDO), were conducted using Autodock Vina, to identify novel edge-to-face interactions and to rationalize the observed stereoselective cis-dihydroxylation of carbocyclic rings and formation of isolable cis-dihydrodiol metabolites. These in silico docking results of quinoline and pyridine substrates, with TDO, also provided support for the postulated cis-dihydroxylation of electron-deficient pyridyl rings, to give transient cis-dihydrodiol intermediates and the derived hydroxyquinolines. 2-Chloroquinoline cis-dihydrodiol metabolites were used as precursors in the chemoenzymatic synthesis of enantiopure arene oxide and arene dioxide derivatives of quinoline, in the context of its possible mammalian metabolism and carcinogenicity.

Synthesis, antiviral activity, and molecular docking study of trans-ferulic acid derivatives containing acylhydrazone moiety

2017 ◽  
Vol 27 (17) ◽  
pp. 4096-4100 ◽  
Author(s):  
Zhenzhen Wang ◽  
Dandan Xie ◽  
Xiuhai Gan ◽  
Song Zeng ◽  
Awei Zhang ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antiviral Activity ◽  
Ferulic Acid ◽  
Docking Study ◽  
Molecular Docking Study

New phosphate derivatives of betulin as anticancer agents: Synthesis, crystal structure, and molecular docking study

2019 ◽  
Vol 87 ◽  
pp. 613-628 ◽  
Author(s):  
Elwira Chrobak ◽  
Monika Kadela-Tomanek ◽  
Ewa Bębenek ◽  
Krzysztof Marciniec ◽  
Joanna Wietrzyk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Anticancer Agents ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Derivatives Of

Divergent de novo synthesis of 2,4,5-trideoxyhexopyranosides derivatives of podophyllotoxin as anticancer agents

2019 ◽  
Vol 11 (23) ◽  
pp. 3015-3027 ◽  
Author(s):  
Yapeng Lu ◽  
Lu Wang ◽  
Xinyang Wang ◽  
Haoliang Yuan ◽  
Yu Zhao
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
De Novo ◽  
Docking Study ◽  
Inhibitory Effect ◽  
De Novo Synthesis ◽  
Molecular Docking Study ◽  
Cytotoxicity Activity ◽  
Derivatives Of ◽  
Mcf 7

Aim: Identification of new anticancer glycosidic derivatives of podophyllotoxin. Methods: 14 podophyllotoxin D- and L-monosaccharides have been synthesized in three steps employing de novo glycosylation strategy, and their abilities to inhibit the growth of HeLa, HepG2, MCF-7, A549 and MDA-MB-231 cancer cells were investigated by MTT assay. Molecular docking study of compound 5j with tubulin was performed. Immunofluorescence was applied for detecting the inhibitory effect of 5j on tubulin polymerization. Results & conclusion: Most of synthesized compounds showed strong cytotoxicity activity against five cancer cell lines. Compound 5j possessed the highest cytotoxicity with the IC50 values from 41.6 to 95.2 nM, and could concentration-dependently inhibit polymerization of the microtubule cytoskeleton of MCF-7 cells. Molecular docking disclosed that sugar moiety-dedicated hydrogen bond endowed 5j a higher binding affinity for tubulin.

New 30-substituted derivatives of pentacyclic triterpenes: preparation, biological activity, and molecular docking study

2021 ◽  
Vol 1226 ◽  
pp. 129394
Author(s):  
Elwira Chrobak ◽  
Ewa Bębenek ◽  
Krzysztof Marciniec ◽  
Monika Kadela-Tomanek ◽  
Szymon Siudak ◽  
...  
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Pentacyclic Triterpenes ◽  
Derivatives Of

scholarly journals Molecular docking study of oligonucleotides with D-mannitol

2017 ◽  
Vol 15 (1) ◽  
pp. 64-68
Author(s):  
V. Shchodryi ◽  
D. Lozhko ◽  
Z. Tkachuk
Keyword(s):  
Molecular Docking ◽  
Molecular Modeling ◽  
Antiviral Activity ◽  
Software Package ◽  
Virus Entry ◽  
Docking Study ◽  
Binding Energies ◽  
Important Task ◽  
Molecular Docking Study ◽  
Hyperchem Software

Aim. Complex of yeast RNA and D-mannitol has a specific antiviral activity. This complex inhibits the neuraminidase and hemagglutinin activity of viruses such as influenza, parainfluenza and thus it blocks virus entry into the cell and his replication. So, nowadays, study of the interaction of this compound is an important task. Study interaction of the oligoribonucleotides and oligodesoxynucleotides with D mannitol molecule. Methods. Molecular modeling structure of oligoribonucleotides and oligodesoxynucleotides were done by using «Hyperchem» software package. The AutoDock program was used to perform accuracy molecular docking. Results. Were obtained binding energies of D-mannitol molecule with oligoribonucleotides and oligodesoxynucleotides. We have shown the possible connections between atoms of oligonucleotides and D-mannitol molecule. Conclusions. The modeling results should give more detailed information about nature of the oligonucleotides binding with a shugar alcohol D-mannitol.Keywords: molecular docking, oligonucleotides, D-mannitol, binding energies.

Sign in / Sign up

Export Citation Format

Share Document