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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Autores principales: Rao, Chennu Maruthi Malya Prasada, Naidu, Narapusetty, Priya, Jhansi, Rao, K Poorna Chandra, Ranjith, Kapu, Shobha, Singarapalle, Chowdary, Bodepudi Sudheer, Siddiraju, Sridhar, yadam, Sabitha
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8131577/
https://www.ncbi.nlm.nih.gov/pubmed/34092961
http://dx.doi.org/10.6026/97320630017404
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author Rao, Chennu Maruthi Malya Prasada
Naidu, Narapusetty
Priya, Jhansi
Rao, K Poorna Chandra
Ranjith, Kapu
Shobha, Singarapalle
Chowdary, Bodepudi Sudheer
Siddiraju, Sridhar
yadam, Sabitha
author_facet Rao, Chennu Maruthi Malya Prasada
Naidu, Narapusetty
Priya, Jhansi
Rao, K Poorna Chandra
Ranjith, Kapu
Shobha, Singarapalle
Chowdary, Bodepudi Sudheer
Siddiraju, Sridhar
yadam, Sabitha
author_sort Rao, Chennu Maruthi Malya Prasada
collection PubMed
description 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 (P)IC(50) value 583.62 nM.
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spelling pubmed-81315772021-06-04 Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins Rao, Chennu Maruthi Malya Prasada Naidu, Narapusetty Priya, Jhansi Rao, K Poorna Chandra Ranjith, Kapu Shobha, Singarapalle Chowdary, Bodepudi Sudheer Siddiraju, Sridhar yadam, Sabitha Bioinformation Research Article 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 (P)IC(50) value 583.62 nM. Biomedical Informatics 2021-03-31 /pmc/articles/PMC8131577/ /pubmed/34092961 http://dx.doi.org/10.6026/97320630017404 Text en © 2021 Biomedical Informatics https://creativecommons.org/licenses/by/3.0/This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
spellingShingle Research Article
Rao, Chennu Maruthi Malya Prasada
Naidu, Narapusetty
Priya, Jhansi
Rao, K Poorna Chandra
Ranjith, Kapu
Shobha, Singarapalle
Chowdary, Bodepudi Sudheer
Siddiraju, Sridhar
yadam, Sabitha
Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins
title Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins
title_full Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins
title_fullStr Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins
title_full_unstemmed Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins
title_short Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins
title_sort molecular docking and dynamic simulations of benzimidazoles with beta-tubulins
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8131577/
https://www.ncbi.nlm.nih.gov/pubmed/34092961
http://dx.doi.org/10.6026/97320630017404
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