Chemoinformatic-aided Antidiabetic Analysis of the Therapeutic Potential of Phytoconstituents in Eremomastax speciosa Extracts

Authors

DOI:

https://doi.org/10.33084/bjop.v7i2.6820

Keywords:

Antihyperglycemic, Phytochemicals, α-amylase, Molecular docking, Metformin

Abstract

This research attempts to establish the antihyperglycemic potential of Eremomastax speciosa, a medicinal plant utilized in traditional West African diabetes therapy, through virtual simulation. While numerous reports have validated its biological potency, studies on the drug-likeness and antidiabetic properties of its compounds are limited.  The in silico pharmacological, and toxicological profile of aqueous, methanolic/methylene phytochemicals from previously reported work was analyzed using Swiss ADME and Protox II online server. The docking process was performed using PyRx-0.8, coupled with AutoDock Vina. Phytochemicals that aligned with Lipinski’s rules for drugs were then subjected to a virtual docking simulation. This simulation replicated the inhibitory effects of E. speciosa phytochemicals on sodium-glucose co-transporters (SGLT2) and α-amylase, similar to metformin, an FDA-approved antidiabetic medicine utilized as a control. Phytochemicals such as 8, 9,10-dimethyltricyclo[4.2.1.1(2,5)]decane-9,10-diol (-6.6 kcal/mol), 11-isopropylidenetricyclo[4.3.1.1(2,5)]undec-3-en-10-one (-7.9 kcal/mol), 4-(1,5-dihydroxy-2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one (-7.3 kcal/mol), and N-methyl-N-4-[2-acetoxymethyl-1-pyrrolidyl]-2-butynyl]-acetamide (-7.5 kcal/mol) exhibits superior binding affinities to the specific proteins targeted, compared to metformin, implying that E. speciosa is a source of druggable antidiabetic molecules that can be enhanced to achieve better efficacy.

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Author Biographies

  • Sulyman Olalekan Ibrahim, University of Ilorin

    Department of Industrial Chemistry, University of Ilorin, Ilorin, Kwara State, Nigeria

  • Halimat Yusuf Lukman, Summit University

    Department of Chemical Sciences, Summit University, Offa, Kwara State, Nigeria

  • Israel Ehizuelen Ebhohimen, Ambrose Alli University

    Department of Biochemistry, Ambrose Alli University, Ekpoma, Edo State, Nigeria

  • Halimah Funmilayo Babamale, University of Ilorin

    Department of Industrial Chemistry, University of Ilorin, Ilorin, Kwara State, Nigeria

  • Fatimah Ronke Abdulkadir, University of Ilorin

    Department of Chemistry, University of Ilorin, Ilorin, Kwara State, Nigeria

  • Abdulmumeen Amao Hamid, University of Ilorin

    Department of Chemistry, University of Ilorin, Ilorin, Kwara State, Nigeria

  • Marili Funmilayo Zubair, University of Ilorin

    Department of Industrial Chemistry, University of Ilorin, Ilorin, Kwara State, Nigeria

  • Olubunmi Atolani, University of Ilorin

    Department of Chemistry, University of Ilorin, Ilorin, Kwara State, Nigeria

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Published

05/30/2024

Issue

Vol. 7 No. 2 (2024): Borneo Journal of Pharmacy

Section

Analytical Pharmacy-Medicinal Chemistry

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Copyright (c) 2024 Sulyman Olalekan Ibrahim, Halimat Yusuf Lukman, Israel Ehizuelen Ebhohimen, Halimah Funmilayo Babamale, Fatimah Ronke Abdulkadir, Abdulmumeen Amao Hamid, Marili Funmilayo Zubair, Olubunmi Atolani

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How to Cite

1.
Ibrahim SO, Lukman HY, Ebhohimen IE, Babamale HF, Abdulkadir FR, Hamid AA, et al. Chemoinformatic-aided Antidiabetic Analysis of the Therapeutic Potential of Phytoconstituents in Eremomastax speciosa Extracts. Borneo J Pharm [Internet]. 2024 May 30 [cited 2026 Nov. 15];7(2):172-86. Available from: https://journal.umpr.ac.id/index.php/bjop/article/view/6820

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