Abstract

Benzimidazole is a valuable pharmacophore in the field of medicinal chemistry and exhibit wide spectrum of biological activity. Molecular docking technique is routinely used in modern drug discovery for understanding the drug-receptor interaction. The selected data set of synthesized benzimidazole compounds was evaluated for its in vitro anticancer activity against cancer cell lines (HCT116 and MCF7) by sulforhodamine B (SRB) assay. Further, molecular docking study of data set was carried out by Schrodinger-Maestro v11.5 using CDK-8 (PDB code: 5FGK) and ER-alpha (PDB code: 3ERT) as possible target for anticancer activity. Molecular docking results demonstrated that compounds 12, 16, N9, W20 and Z24 displayed good docking score with better interaction within crucial amino acids and corelate to their anticancer results. ADME results indicated that compounds 16, N9 and W20 have significant results within the close agreement of the Lipinski’s rule of five and Qikprop rule within the range and these compounds may be taken as lead molecules for the discovery of new anticancer agents.

Details

Title
In-silico molecular design of heterocyclic benzimidazole scaffolds as prospective anticancer agents
Author
Tahlan, Sumit 1 ; Kumar, Sanjiv 1 ; Ramasamy, Kalavathy 2 ; Siong Meng Lim 2 ; Ali Shah, Syed Adnan 3 ; Vasudevan Mani 4 ; Balasubramanian Narasimhan 1   VIAFID ORCID Logo 

1  Faculty of Pharmaceutical Sciences, Maharshi Dayanand University, Rohtak, India 
2  Faculty of Pharmacy, Universiti Teknologi MARA (UiTM), Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia; Collaborative Drug Discovery Research (CDDR) Group, Pharmaceutical Life Sciences Community of Research, Universiti Teknologi MARA (UiTM), Shah Alam, Selangor Darul Ehsan, Malaysia 
3  Faculty of Pharmacy, Universiti Teknologi MARA (UiTM), Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia; Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Universiti Teknologi MARA, Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia 
4  Department of Pharmacology and Toxicology, College of Pharmacy, Qassim University, Buraidah, Kingdom of Saudi Arabia 
Pages
1-22
Publication year
2019
Publication date
Jul 2019
Publisher
Springer Nature B.V.
e-ISSN
2661801X
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1186/s13065-019-0608-5
ProQuest document ID
2256022256
Copyright
BMC Chemistry is a copyright of Springer, (2019). All Rights Reserved., © 2019. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.