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Molecular docking and simulation studies of squalene obtained from Amaranthus Hybridus with DNA topoisomerase II alpha

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Abstract

DNA-Topoisomerases (DNA-Topo) are universal nuclear enzymes which deal with the DNA topology during cellular activities. These are the important and novel drug targets for several severe cancer drugs. Topo inhibitors interact to the (DNA-Topo) complex and restrain DNA duplication procedure. An assortment of potential inhibitors of DNA-TopoI/II complex is recommended as anti-cancerous drugs. Topo II is implicated as a significant and considerable target for the development and improvement of novel drugs having anticancerous potential. Previously, the compound squalene has been isolated and reported from Amaranthus Hybridus using GC-MS analysis and here we demonstrated in silico molecular docking and simulation studies of squalene with human Topo II alpha. This study showed that squalene has good binding affinity and shows hydrophobic interactions with Topo II alpha. Hence, squalene may have inhibitory effect on Topo II alpha as it is attaching near its active site. Several amino acid residues of the enzyme (Topo II alpha) are implicated in binding with squalene. According to our findings, squalene could be reconstructed as a Topo II alpha determent and approved as an anti-cancerous medicine. Further, to validate its efficacy design of in vitro and in vivo experiments is required.

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Acknowledgements

The authors are duly grateful to RUSA 2.0 Programme for providing good research facilities and financial support.

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  1. Plant Pathology and Biochemistry Laboratory, Department of Botany, University of Rajasthan, Jaipur, 302004, India

    Shruti Shree Pareek, Pratima Vijayvargia, Saroj Kumar Jha, Deepika Khandelwal & Rekha Vijayvergia

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  1. Shruti Shree Pareek
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  2. Pratima Vijayvargia
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Correspondence to Rekha Vijayvergia.

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Pareek, S.S., Vijayvargia, P., Jha, S.K. et al. Molecular docking and simulation studies of squalene obtained from Amaranthus Hybridus with DNA topoisomerase II alpha. Vegetos 37, 578–584 (2024). https://doi.org/10.1007/s42535-023-00759-2

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