Molecular Docking of 4-ethoxychalcones on Oxidoreductase/Pirin Inhibitors and Cytotoxic Evaluation on Breast/Skin Cancer Cell Lines

Author:

Harshitha Kishori Ramachandra1,Sarojini Balladka Kunhanna2ORCID,Narayana Badiadka3,Lobo Anupam Glorious4,Kalal Bhuvanesh Sukhlal5

Affiliation:

1. Department of Industrial Chemistry, Kishori Ramachandra Harshitha, Mangalore University, Mangalagangothri Mangaluru, Karnataka 574199, India

2. Department of Industrial Chemistry, Balladka Kunhanna Sarojini, Mangalore University, Mangalagangothri, Mangaluru, Karnataka 574199, India

3. Department of Studies in Chemistry, Badiadka Narayana, Mangalore University, Mangalagangothri, Mangaluru, Karnataka 574199, India

4. School of Chemical Sciences, Anupam Glorious Lobo, Mahatma Gandhi University Kottayam, Kerala 686560, India

5. Department of Biochemistry, Bhuvanesh Sukhlal Kalal, Yenepoya Medical College, Yenepoya Research Centre, Yenepoya University Mangaluru, Karnataka, 575018, India

Abstract

Background: The role of α, β unsaturated propenone derivatives, has attracted the chemists for its biological importance. An attempt is made to reveal the interaction between breast and skin cancer cell lines with the help of molecular docking studies. Objective: The study aimed to synthesize and characterize 4-ethoxychalcones for testing breast and skin cancer targets. Methods: A series of chalcone analogues starting from 4-ethoxyacetophenone and substituted aromatic aldehydes were synthesized, well-characterized and evaluated for their in vitro anticancer activities against human breast cancer (MDA-MB-231) and human metastatic melanoma (A-375) cell lines by MTT assay. Docking simulation was performed to study the drug-receptor interaction of chalcone scaffold on the active site of target inhibitor bound to cytochrome P450 family oxidoreductase for breast cancer and Pirin inhibiting target for skin cancer, respectively. Results and Discussion: After performing cytotoxic evaluation, it was observed that compounds having a substitution at the para position showed better results compared to ortho and meta positions for both the cell lines. Molecular docking studies revealed different types of interactions with selected oxidoreductase and Pirin inhibiting targets. Ligand-protein interactions and morphological changes are monitored by molecular dynamics. Conclusion: The presence of electron-withdrawing and donating groups on ring B marginally affected IC50 and docking scores. The stability of the binding mode of ligands having high inhibitory efficiency for compounds 8 and 10 predicted by docking studies was confirmed by molecular dynamics simulation. The pharmacokinetic parameters were found to be within the acceptable range. Further molecular dynamics study would provide the necessary information.

Funder

Potential for Excellence in Particular Area (CPEPA), UGC, India

Publisher

Bentham Science Publishers Ltd.

Subject

Drug Discovery,Pharmaceutical Science,Molecular Medicine

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