Molecular modelling studies on the interactions of human DNA topoisomerase IB with pyridoxal-compounds

Biochimie ◽  
2007 ◽  
Vol 89 (4) ◽  
pp. 468-473 ◽  
Author(s):  
Serge Christmann-Franck ◽  
Serge Fermandjian ◽  
Gilles Mirambeau ◽  
P. Arsène Der Garabedian
Keyword(s):  
Molecular Modelling ◽  
Dna Topoisomerase ◽  
Human Dna ◽  
Topoisomerase Ib ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Molecular modelling studies of new potential human DNA polymerase α inhibitors

2010 ◽  
Vol 26 (2) ◽  
pp. 270-279 ◽  
Author(s):  
Barbara Zdrazil ◽  
Anja Schwanke ◽  
Birte Schmitz ◽  
Monika Schäfer-Korting ◽  
Hans-Dieter Höltje
Keyword(s):  
Dna Polymerase ◽  
Molecular Modelling ◽  
Dna Polymerase Α ◽  
Human Dna ◽  
Molecular Modelling Studies ◽  
Modelling Studies

scholarly journals In Vitro and In Silico Characterization of an Antimalarial Compound with Antitumor Activity Targeting Human DNA Topoisomerase IB

2021 ◽  
Vol 22 (14) ◽  
pp. 7455
Author(s):  
Bini Chhetri Soren ◽  
Jagadish Babu Dasari ◽  
Alessio Ottaviani ◽  
Beatrice Messina ◽  
Giada Andreotti ◽  
...  
Keyword(s):  
Enzyme Reaction ◽  
Dna Topoisomerase ◽  
Human Dna ◽  
Topoisomerase Ib ◽  
Topological State ◽  
Cleavage Step ◽  
Dynamics Simulations ◽  
In Silico Characterization ◽  
Dna Complex

Human DNA topoisomerase IB controls the topological state of supercoiled DNA through a complex catalytic cycle that consists of cleavage and religation reactions, allowing the progression of fundamental DNA metabolism. The catalytic steps of human DNA topoisomerase IB were analyzed in the presence of a drug, obtained by the open-access drug bank Medicines for Malaria Venture. The experiments indicate that the compound strongly and irreversibly inhibits the cleavage step of the enzyme reaction and reduces the cell viability of three different cancer cell lines. Molecular docking and molecular dynamics simulations suggest that the drug binds to the human DNA topoisomerase IB-DNA complex sitting inside the catalytic site of the enzyme, providing a molecular explanation for the cleavage-inhibition effect. For all these reasons, the aforementioned drug could be a possible lead compound for the development of an efficient anti-tumor molecule targeting human DNA topoisomerase IB.

Recreational drugs 25I-NBOH and 25I-NBOMe bind to both Sudlow's sites I and II of Human Serum Albumin (HSA): Biophysical and molecular modeling studies

2021 ◽  
Author(s):  
Wellington Alves de Barros ◽  
Marina de Magalhães Silva ◽  
Maria Dayanne de Araújo Dantas ◽  
Josue Santos ◽  
Isis Figueiredo ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Molecular Modelling ◽  
Recreational Drugs ◽  
Modeling Studies ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Molecular Modeling Studies

Experimental, biophysical, and molecular modelling studies between 25I-NBOH and 25I-NBOMe with human serum albumin (HSA) have indicated that these recreational drugs simultaneously bind to site I and II of the...

Comparative studies of oxindolimine-metal complexes as inhibitors of human DNA topoisomerase IB

2018 ◽  
Vol 186 ◽  
pp. 85-94 ◽  
Author(s):  
Silvia Castelli ◽  
Marcos Brown Gonçalves ◽  
Prafulla Katkar ◽  
Gabriela Cristina Stuchi ◽  
Ricardo Alexandre Alves Couto ◽  
...  
Keyword(s):  
Metal Complexes ◽  
Comparative Studies ◽  
Dna Topoisomerase ◽  
Human Dna ◽  
Topoisomerase Ib
Sign in / Sign up

Export Citation Format

Share Document