Structure-based screening and molecular dynamics simulations offer novel natural compounds as potential inhibitors of Mycobacterium tuberculosis isocitrate lyase

2017 ◽  
Vol 36 (8) ◽  
pp. 2045-2057 ◽  
Author(s):  
Rohit Shukla ◽  
Harish Shukla ◽  
Amit Sonkar ◽  
Tripti Pandey ◽  
Timir Tripathi
Keyword(s):  
Molecular Dynamics ◽  
Mycobacterium Tuberculosis ◽  
Molecular Dynamics Simulations ◽  
Isocitrate Lyase ◽  
Natural Compounds ◽  
Dynamics Simulations ◽  
Potential Inhibitors

Mutations in catalase-peroxidase KatG from isoniazid resistant Mycobacterium tuberculosis clinical isolates: insights from molecular dynamics simulations

2017 ◽  
Vol 23 (4) ◽  
Author(s):  
Arethusa Lobo Pimentel ◽  
Regiane Bertin de Lima Scodro ◽  
Katiany Rizzieri Caleffi-Ferracioli ◽  
Vera Lúcia Dias Siqueira ◽  
Paula Aline Zanetti Campanerut-Sá ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mycobacterium Tuberculosis ◽  
Molecular Dynamics Simulations ◽  
Clinical Isolates ◽  
Catalase Peroxidase ◽  
Dynamics Simulations

Dual targeting approach for Mycobacterium tuberculosis drug discovery: insights from DFT calculations and molecular dynamics simulations

2019 ◽  
Vol 31 (2) ◽  
pp. 557-571 ◽  
Author(s):  
Murtala A. Ejalonibu ◽  
Ahmed A. Elrashedy ◽  
Monsurat M. Lawal ◽  
Mahmoud E. Soliman ◽  
Sphelele C. Sosibo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mycobacterium Tuberculosis ◽  
Drug Discovery ◽  
Dft Calculations ◽  
Molecular Dynamics Simulations ◽  
Dual Targeting ◽  
Dynamics Simulations

Combinatorial library generation, molecular docking and molecular dynamics simulations for enhancing the isoflavone scaffold in phosphodiesterase inhibition

2020 ◽  
Vol 44 (45) ◽  
pp. 19472-19488
Author(s):  
Erika Oselladore ◽  
Alberto Ongaro ◽  
Giuseppe Zagotto ◽  
Maurizio Memo ◽  
Giovanni Ribaudo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Combinatorial Library ◽  
Natural Compounds ◽  
Biological Properties ◽  
Phosphodiesterase Inhibition ◽  
Dynamics Simulations

Isoflavones are listed among the most widely studied natural compounds in light of their several biological properties, one of which consists in their ability to inhibit phosphodiesterases (PDEs).

Sign in / Sign up

Export Citation Format

Share Document