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In silico molecular docking analysis of cancer biomarkers with GC/MS identified compounds of Scytonema sp.

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Abstract

This study was aimed to perform pre-clinical evaluation of the gas chromatography–mass spectrometry (GC/MS) identified bioactive compounds of cyanobacterium Scytonema sp. MGL002 as an anticancer drug resource using in silico docking approaches. Among the twenty GC/MS identified cyanobacterial compounds, only four of them viz. tetradecanoic acid; palmitoleic acid; 9,12-octadeca dien-1-ol, (Z, Z)- and 6-octadecanoic acid (Z)- were found to be potent anticancer therapeutic agent through molecular docking study. These anticancerous compounds were also accepted as a potent drug-like compound through Lipinski drug likeliness test and ADME (Absorption, distribution, metabolism, excretion and toxicity) toxicity investigation. Studies on molecular docking of ligand {tetradecanoic acid, palmitoleic acid and 9,12-octadeca dien-1-ol, (Z, Z)-} with cancer targets revealed that these compounds interacted more efficiently with hsp90 protein (PDBID:3NMQ) with good binding affinity and best positive energy. Ligand–protein interaction was strengthened by electrostatic, van der Waals, covalent and hydrogen bonds. There might be possibility that these cyanocompounds bind with hsp90, modify their orientation and ultimately alter the functioning of hsp90 protein. In this respect, the present report provides useful insights to widen the knowledge on molecular interaction for new anticancer compound and opens new research area to work further on cancer cell lines followed by clinical trials to validate anticancerous property of these cyanocompounds.

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Acknowledgements

The Head, Department of Botany, Banaras Hindu University, Varanasi, India is gratefully acknowledged for providing laboratory facilities.

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  1. Laboratory of Microbial Genetics, Department of Botany, Banaras Hindu University, Varanasi, 221005, India

    Niveshika, Savita Singh, Ekta Verma & Arun Kumar Mishra

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Supplementary file1 Supplementary file 1. Mass spectrum profile of identified compounds from the extract of Scytonema sp. MGL002 (DOC 1018 kb)

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Niveshika, Singh, S., Verma, E. et al. In silico molecular docking analysis of cancer biomarkers with GC/MS identified compounds of Scytonema sp.. Netw Model Anal Health Inform Bioinforma 9, 30 (2020). https://doi.org/10.1007/s13721-020-00235-w

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