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Title

Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins

Authors

Chennu Maruthi Malya Prasada Rao*, 1, Narapusetty Naidu2, Jhansi Priya2, K Poorna Chandra Rao3, Kapu Ranjith3, Singarapalle Shobha3, Bodepudi Sudheer Chowdary3, Sridhar Siddiraju4, Sabitha Yadam5

 

Affiliation

1Department of Pharma Chemistry, QIS College of Pharmacy, Ongole, AP, India-523272; 2Department of Pharma Chemistry Bellamkonda Institute of Technology & Science, Podili, AP, India-523240; 3Department of Pharma Chemistry Baptla College of Pharmacy, Bapatla, AP, India-522201; 4Department of Pharma Chemistry Malla Reddy College of Pharmacy, Secunderabad, Telangana India-500014; 5Ciencia Life Sciences, Kukatpally, Hyderabad. India; *Corresponding author

 

Email

Chennu Maruthi Malya Prasada Rao - chennuprasad12@gmail.com; Narapusetty Naidu - narapusetty.naidu@gmail.com; Jhansi Priya - jhansi.priya356@gmail.com; K Poorna Chandra Rao - poorna7575@gmail.com; Kapu Ranjith - ranjith.kapu@gmail.com; Singarapalle Shobha - shobhasingarapalli17@gmail.com; Bodepudi Sudheer Chowdary - sudheer.chowdary18@gmail.com; Sridhar Siddiraju - drss.chem@gmail.com; Sabithayadam - sabitha@ciencialifesciences.com

 

Article Type

Research Article

 

Date

Received February 28, 2021; Revised March 15, 2021; Accepted March 18, 2021, Published March 31, 2021

 

Abstract

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 PIC50 value 583.62 nM.

 

Keywords

Benzimidazole, beta-tubulins inhibitors, anthelmintic activity, albendazole.: colchicine domain, microtubule

 

Citation

Prasada Rao et al. Bioinformation 17(3): 404-412 (2021)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

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.