Antioxidant activity, metabolic profiling, in-silico molecular docking and ADMET analysis of nano selenium treated sesame seed bioactive compounds as potential novel drug targets against cardiovascular disease related receptors

Ahmad, Ilyas; Mashwani, Zia-ur-Rehman; Zohaib Younas,; Yousaf, Tayyaba; Ahmad, Ajaz; Vladulescu, Carmen

doi:10.1016/j.heliyon.2024.e27909

Heliyon

2024

DOI: 10.1016/j.heliyon.2024.e27909

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Antioxidant activity, metabolic profiling, in-silico molecular docking and ADMET analysis of nano selenium treated sesame seed bioactive compounds as potential novel drug targets against cardiovascular disease related receptors

Ilyas Ahmad,

Zia-ur-Rehman Mashwani,

Zohaib Younas

et al.

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2024

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Cited by 2 publications

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Chemometric Modeling Revealed Oleic and Linoleic Acids as Varietal Biomarkers for Six Sesame Varieties─In Vitro and UHPLC Analyses

Ahmad,

Mashwani,

Younas

et al. 2024

ACS Omega

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Pakistan once considered self-sufficient for edible oil production now became the major importer with 88.6% imports and producing only the minor portion. Scientific negligence in oil seed crops led to a dramatic decrease in edible oil production depending mainly on only the imports. Sesamum indicum L., "Queen of Oil seeds" with 50−55% oil, is cultivated in various geographical regions of Pakistan, but farmers are not considering this crop because of insufficient knowledge, poor crop management practices, and low yielding varieties. This study was conducted to check the nutritional, biochemical, antioxidant, and yield potentials of six major varieties, i.e., TS-5, TH-6, Til-18, NIAB-Mil, NIAB-Pearl, and NS-16, and to compare the nutritionals, oil quality, and oil yield potential of these varieties. Field experiment was conducted, and various crop growth biomarkers were analyzed. Chlorophyll content and superoxide dismutase activity were found to be highest in NIAB-Mil followed by NIAB-Pearl and comparable to those of Til-18, while APX, Cat, and GPX activity was found to be highest in Til-18 with 25.6 and 5.9 and 6.02 mg/g, respectively. Seed antioxidant parameters showed a mixed response, but NIAB-Mil, NIAB pearl, and Til-18 were found to be highest in all antioxidant parameters. UHPLC analysis of seed oil resulted in a total of 14 triacylglycerols (TAGs), and principal component analysis and OPLS-Da analysis showed seven TAG biomarkers responsible for the separation of sesame varieties. Til-18 was found to be highest in oil content (53.3%) more abundant with oleic acid, while NIAB-Pearl, NIAB-Mil, and NS-16 were found to be abundant with linoleic acid, both considered as potential TAG biomarkers for sesame oil separation. This study concluded that, in general, Til-18 variety is more resistant with high nutritional status, high antioxidant activity, and oil yielding variety, followed by NIAB-Mil and NIAB-Pearl.

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Chemometric Modeling Revealed Oleic and Linoleic Acids as Varietal Biomarkers for Six Sesame Varieties─In Vitro and UHPLC Analyses

Ahmad,

Mashwani,

Younas

et al. 2024

ACS Omega

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In Silico Screening of Bioactive Peptides in Stout Beer and Analysis of ACE Inhibitory Activity

Tian,

Zhang,

Zheng

et al. 2024

Foods

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Stout beer was selected as the research object to screen angiotensin-converting enzyme (ACE) inhibitory peptides. The peptide sequences of stout beer were identified using ultra-performance liquid chromatography-quadrupole-Orbitrap mass spectrometry with de novo, and 41 peptides were identified with high confidence. Peptide Ranker was used to score the biological activity and six peptides with a score ≥ 0.5 were screened to predict their potential ACE inhibitory (ACEI) activity. The toxicity, hydrophilicity, absorption, and excretion of these peptides were predicted. In addition, molecular docking between the peptides and ACE revealed a significant property of the peptide DLGGFFGFQR. Furthermore, molecular docking conformation and molecular dynamics simulation revealed that DLGGFFGFQR could be tightly bound to ACE through hydrogen bonding and hydrophobic interaction. Lastly, the ACEI activity of DLGGFFGFQR was confirmed using in vitro evaluation and the IC50 value was determined to be 24.45 μM.

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Antioxidant activity, metabolic profiling, in-silico molecular docking and ADMET analysis of nano selenium treated sesame seed bioactive compounds as potential novel drug targets against cardiovascular disease related receptors

Cited by 2 publications

References 71 publications

Chemometric Modeling Revealed Oleic and Linoleic Acids as Varietal Biomarkers for Six Sesame Varieties─In Vitro and UHPLC Analyses

Chemometric Modeling Revealed Oleic and Linoleic Acids as Varietal Biomarkers for Six Sesame Varieties─In Vitro and UHPLC Analyses

In Silico Screening of Bioactive Peptides in Stout Beer and Analysis of ACE Inhibitory Activity

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