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Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins


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



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



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



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



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.



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



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


Edited by

P Kangueane






Biomedical Informatics



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.