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In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus

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Abstract

Dietary fern Diplazium esculentum (Retz.) Sw. (Athyriaceae family) has a wide range of biological properties, including that against diabetes mellitus. The current work was conducted to perform an in silico docking study of bioactive phytoconstituents from D. esculentum against a mutated protein of diabetes mellitus. Out of 16 reported phytoconstituents, five were identified and chosen based on meeting the Lipinski rule of 5. The drug-likeness score and side effects for the selected compounds were predicted using Molsoft L.L.C and ADVERPred databases. The pharmacokinetics and toxicological properties of the chosen phytoconstituents were predicted using the PreADMET online server tool. Further, a docking study was performed using the AutoDock tool and Vina to predict the binding affinity of the selected phytoconstituents with the mutated protein from the protein data bank. Pterosin B scored the highest drug-likeness score (0.58) in comparison to beta-ocimene, showing a negative score (− 1.63). Molecular docking experiments revealed that the ligands bind to the active site of the targeted protein and have good binding energy values. Ptaquiloside showed the highest binding affinity (− 7.2 kcal/mol) with the targeted protein, whereas beta-ocimene (− 5.0 kcal/mol) showed the least. Our findings indicated that screened phytochemicals in D. esculentum could be a potential therapeutic option against diabetes mellitus and need to be further investigated and confirmed with detailed in-vitro and in-vivo studies.

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Acknowledgements

The authors are grateful to the Principal, Girijananda Chowdhury Institute of Pharmaceutical Science (GIPS), Azara, Assam, Guwahati, India, for his support in completing this work.

Funding

The authors received no funding whatsoever from any source for the conduct of this research.

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Authors and Affiliations

  1. Department of Pharmacology, Girijananda Chowdhury Institute of Pharmaceutical Science (Assam Science and Technology University), Azara, Guwahati, 781 017, Assam, India

    Bhrigu Kumar Das & Dipankar Saha

  2. Department of Pharmacology, KLE College of Pharmacy (A constituent unit of KLE Academy of Higher Education and Research, Belagavi), Vidyanagar, Hubballi, 580 031, Karnataka, India

    Bhrigu Kumar Das & Pramod C. Gadad

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  1. Bhrigu Kumar Das
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  2. Dipankar Saha
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  3. Pramod C. Gadad
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Contributions

BKD conceptualizes the study, performed the work, and drafted the manuscript. DS had an equal contribution to mining the database and assisting in the work performed. PCG had reviewed, advised, and finalized the manuscript draft. All the authors have read and approved the final manuscript.

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Correspondence to Bhrigu Kumar Das.

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Das, B.K., Saha, D. & Gadad, P.C. In Silico Discovery of Novel Phytoconstituents of Diplazium esculentum Retz. Against Diabetes Mellitus. Chemistry Africa 5, 161–172 (2022). https://doi.org/10.1007/s42250-021-00298-w

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