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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Published inBioinformation Vol. 17; no. 3; pp. 404 - 412
Main Authors 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 Journal Article
LanguageEnglish
Published Singapore Biomedical Informatics 31.03.2021
Subjects
Albendazole
Anthelmintic agents
Antiparasitic agents
Benzimidazoles
Molecular docking
microtubule
anthelmintic activity
beta-tubulins inhibitors
colchicine domain
albendazole
Benzimidazole
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Summary: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.
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ISSN:0973-2063
0973-8894
0973-2063
DOI:10.6026/97320630017404