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.
Highlights
Benzimidazole is an important structural motif found in extensive number of natural and pharmacologically active compound [1]
Materials and methods Data set The data set of selected benzimidazole compounds have exhibited better anticancer activity towards human colorectal carcinoma cancer cell line (HCT116) was selected from the earlier study reported by Tahlan et al [5, 7, 9, 20, 21]
Cyclindependent kinases (CDKs) are a family of key regulatory proteins that oversee diverse cellular events and their main involvement is in the cell cycle and transcription
Summary
Benzimidazole is an important structural motif found in extensive number of natural and pharmacologically active compound [1]. The benzimidazole ring itself is an urgent pharmacophore in present day and has been used as privileged scaffolds to synthesize selective drugs of interest in medicinal field including antiulcer [2], antioxidant [3], HIV-RT inhibitor [4], anticancer [5], antihelmintic [6], antimicrobial [7], antihistamine [8] etc. Since the loss of cell cycle control leading to deregulated cell proliferation is one of the hallmarks of cancer, it is anticipated that the inhibition of CDKs will provide an effective approach to control tumor growth and have an impact on cancer therapy. Inhibition of CDKs has been studied by many organizations and has been achieved using a variety of structural
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