Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins

Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins

It is of interest to document the molecular docking and dynamic simulations of benzimidazoles with beta-tubulins in the context of anthelmintic activity. We document the compound BI-02 (2-(3,4-dimethyl phenyl)-1H-1,3-benzimidazole (BI-02) with optimal bindig features compared to the standard molecul...

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Veröffentlicht in:Bioinformation 2021-03, Vol.17 (3), p.404-412
Hauptverfasser: Rao, Chennu Maruthi Malya Prasada, Naidu, Narapusetty, Priya, Jhansi, Rao, K Poorna Chandra, Ranjith, Kapu, Shobha, Singarapalle, Chowdary, Bodepudi Sudheer, Siddiraju, Sridhar, Yadam, Sabitha
Format: Artikel
Sprache:eng
Schlagworte:
Albendazole
Anthelmintic agents
Antiparasitic agents
Benzimidazoles
Molecular docking
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Zusammenfassung:It is of interest to document the molecular docking and dynamic simulations of benzimidazoles with beta-tubulins in the context of anthelmintic activity. We document the compound BI-02 (2-(3,4-dimethyl phenyl)-1H-1,3-benzimidazole (BI-02) with optimal bindig features compared to the standard molecule albendazole (7.0 Kcal/mol) with binding energy -8.50 Kcal/mol and IC value 583.62 nM.
ISSN:0973-2063
0973-8894
0973-2063
DOI:10.6026/97320630017404