Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins.
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ABSTRACT:
SUBMITTER: Rao CMMP
PROVIDER: S-EPMC8131577 | biostudies-literature | 2021
REPOSITORIES: biostudies-literature
Publications
Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins.
Rao Chennu Maruthi Malya Prasada CMMP Naidu Narapusetty N Priya Jhansi J Rao K Poorna Chandra KPC Ranjith Kapu K Shobha Singarapalle S Chowdary Bodepudi Sudheer BS Siddiraju Sridhar S Yadam Sabitha S
Bioinformation 20210331 3
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 <sub>P</sub>IC<sub>50</sub> value 583.62 nM. ...[more]
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