Elucidating the interactions of compounds identified from Aframomum melegueta seeds as promising candidates for the management of diabetes mellitus: A computational approach

Ojo, Oluwafemi Adeleke; Ojo, Adebola Busola; Okolie, Charles E.; Abdurrahman, Jadesola Edna; Barnabas, Morayo; Evbuomwan, Ikponmwosa Owen; Atunwa, Oluwabori Paul; Atunwa, Bukola; Iyobhebhe, Matthew; Elebiyo, Tobiloba Christiana; Nwonuma, Charles Obiora; Adegboyega, Abayomi Emmanuel; Qusti, Safaa; Alshammari, Eida M.; Hetta, Helal F; Batiha, Gaber El Saber

doi:10.1016/j.imu.2021.100720

Cited by 12 publications

(3 citation statements)

References 48 publications

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“…This means that a favorable binding free energy coincides with a reliable molecular docking score result. The higher the binding free energy, the more favorable and stable the ligand-bound protein [25]. The results of this investigation demonstrated that when the phytoconstituents of S. baicalensis bound to the drug targets, they might produce a stable complex, confirming the reliability of the docking score.…”

Section: Discussionsupporting

confidence: 59%

“…In the drug discovery and development process, about 50 and 40 % of drug candidates failed clinical trials due to unacceptable efficacy and toxicity, respectively [48]. Recently, in silico models such as SwissADME and PROTOX-II web servers are employed in drug development to predict the druggability and safety of drug candidates with high precision thereby saving time and cost of developing drugs that will fail clinical trials [25,49]. Drug likeness prediction of the test compounds was conducted based on the rule of five (RO5) by Lipinski et al [50] which states that an orally active drug must not violate more than one of these criteria's viz MW ≤ 500, HBD ≤ 5, HBA ≤ 10 and log P ≤ 5.…”

Section: Discussionmentioning

confidence: 99%

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Potential Inhibitors of EGFR Tyrosine Kinase from <em>Scutellaria baicalensis</em>: A Cheminformatics and Molecular Docking Studies

Yusuf¹,

Adegboyega²,

Yakubu³

et al. 2022

Preprint

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Epidermal Growth Factor Receptor (EGFR) tyrosine kinase is a cell surface receptor whose overexpression has been associated with different types of cancers including brain cancer (glioblastoma multiforme). The ability of the extract of Scutellaria baicalensis to inhibit the proliferation of malignant glioma cells have been reported. Thus, in this study we report the identification of 307 bioactive constituents responsible for the anti-glioblastoma multiforme effect from S. baicalensis using in silico studies such as molecular docking, binding free energy calculations, pharmacophore modelling, induced-fit docking, gene enrichment analysis, molecular dynamic simulations and AD-MET predictions. A total of 307 chemical constituents of S. baicalensis were screened and the top 10 scoring compounds indicated different binding affinities ranging from -9.010 to -6.427 kcal/mol towards the EGFR tyrosine kinase; Ganhuangenin, 5,7,2',5'-tetrahydroxyflavone, (2R)-2-(2,6-dihydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol, and tenaxin I possess higher binding affinities (-9.010 to -8.649 kcal/mol) compared to the standard ligand, erlotinib having -8.539 kcal/mol. The

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Section: Discussionsupporting

confidence: 59%

Section: Discussionmentioning

confidence: 99%

Potential Inhibitors of EGFR Tyrosine Kinase from <em>Scutellaria baicalensis</em>: A Cheminformatics and Molecular Docking Studies

Yusuf¹,

Adegboyega²,

Yakubu³

et al. 2022

Preprint

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“…These efforts are critical to achieving the WHO Global Technical Strategy for Malaria goal of reducing the malaria burden globally by 90% in 2030 [22]. The large deposits of bioactive compounds in medicinal plants [23][24][25][26][27][28][29][30], make them important sources for the identi cation of effective antimalarial therapeutic leads. Enantia chlorantha Oliv.…”

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confidence: 99%

Aqueous extract of Enantia chlorantha Oliv. demonstrates antimalarial activity and improves redox imbalance and biochemical alterations in mice

Evbuomwan,

Adeyemi,

Oluba

2024

Preprint

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Background: Malaria is an infectious oxidative disease, which has continued to cause inconceivable loss of lives every year, almost unabatedly. Currently, it has become more difficult to treat the disease due the emergence and spread of resistance to recommended antimalarial drugs including ACTs, necessitating an urgent search for antimalarial compounds with unique modes of action. Here, we investigated the antimalarial activity, antioxidant and antiinflammatory capacity of Enantia chlorantha aqueous stem bark extract (EcASBE) in vivo. Methods: The extract was screened for selected phytoconstituents including alkaloids and flavonoids. We evaluated the antimalarial activity of EcASBE against Plasmodium berghei NK65 infection in mice, using curative, prophylactic, and suppressive antimalarial test models, respectively. In addition, the antioxidant and antiinflammatory activities of the extract were assessed. Results: The EcASBE significantly (p < 0.05) inhibited parasitaemia dose-dependently, with the highest inhibition (80.4%) and prolonged survival (MST=20) observed in the curative test. Our findings reveal significant (p < 0.05) improvement of serum ALT, AST, ALP, GGT, and levels of TNF-α, creatinine and urea following extract administration. Furthermore, the extract led to a significant (p < 0.05) rise in the levels of CAT, SOD, GPx, and GSH, with a concomitant reduction in NO and MDA levels. Conclusion: The antimalarial, antioxidative, antiperoxidative, and inflammatory-inhibiting properties of the plant in infected mice demonstrate its great value for therapeutic intervention, and substantiate its use in traditional medicine for malaria treatment. Hence, further investigation to identify the repertoire of the active antimalarial components is warranted.

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Phytomedicine approach for management of diabetes mellitus: an overview of scientifically confirmed medicinal plants with hypoglycaemic properties and their probable mechanism of action

Okoduwa,

Mhya,

Abdulwaliyu

et al. 2024

Phytochem Rev

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Elucidating the interactions of compounds identified from Aframomum melegueta seeds as promising candidates for the management of diabetes mellitus: A computational approach

Cited by 12 publications

References 48 publications

Potential Inhibitors of EGFR Tyrosine Kinase from <em>Scutellaria baicalensis</em>: A Cheminformatics and Molecular Docking Studies

Potential Inhibitors of EGFR Tyrosine Kinase from <em>Scutellaria baicalensis</em>: A Cheminformatics and Molecular Docking Studies

Aqueous extract of Enantia chlorantha Oliv. demonstrates antimalarial activity and improves redox imbalance and biochemical alterations in mice

Phytomedicine approach for management of diabetes mellitus: an overview of scientifically confirmed medicinal plants with hypoglycaemic properties and their probable mechanism of action

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