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<p>The biochemical activities of phytochemicals obtained from <i>S. acuta</i> Burm f. have been described in several forms by various scientists globally. This work has revealed the antimalarial activities of <i>S. acuta</i> Burm f. using various methods such as density functional theory method, induced fit docking technique, quantitative structure activities relationship (QSAR) via neural network approach and pharmacokinetics studies using ADMETLab software. Compound <b>F10</b> showed a stronger ability to interact in terms of HOMO energy and energy gap while Compound <b>F12</b> exhibited a high tendency to accept electrons from nearby compounds. Furthermore, compound <b>F13</b> demonstrated greater potential to inhibit NADH-Ubiquinone Oxidoreductase. We observed that the derivatives in F10, F12 and F13 enhanced the reactivity and inhibiting activities of the parent compound. The prediction of binding affinity for compounds <b>F1</b> to <b>F16</b> using neural network was found to be accurate and dependable. Also, ADMET study was executed and reported appropriately. Our research could pave the way for the creation of a library of effective phytochemicals from <i>S. acuta</i> Burm f -based drugs with potential anti-malaria activity.</p>

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Insilico, network pharmacology and neural network studies on Sida acuta Burm f.- based phytochemicals targeting NADH-ubiquinone oxidoreductase

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年2月6日

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  • Abel Kolawole Oyebamiji,
  • Sunday A. Akintelu,
  • Oluwakemi Ebenezer,
  • Emmanuel T. Akintayo,
  • Cecilia O. Akintayo,
  • Moriam D. Adeoye,
  • Ajayi Ayomide Peter,
  • Amel Elbasyouni

摘要

The biochemical activities of phytochemicals obtained from S. acuta Burm f. have been described in several forms by various scientists globally. This work has revealed the antimalarial activities of S. acuta Burm f. using various methods such as density functional theory method, induced fit docking technique, quantitative structure activities relationship (QSAR) via neural network approach and pharmacokinetics studies using ADMETLab software. Compound F10 showed a stronger ability to interact in terms of HOMO energy and energy gap while Compound F12 exhibited a high tendency to accept electrons from nearby compounds. Furthermore, compound F13 demonstrated greater potential to inhibit NADH-Ubiquinone Oxidoreductase. We observed that the derivatives in F10, F12 and F13 enhanced the reactivity and inhibiting activities of the parent compound. The prediction of binding affinity for compounds F1 to F16 using neural network was found to be accurate and dependable. Also, ADMET study was executed and reported appropriately. Our research could pave the way for the creation of a library of effective phytochemicals from S. acuta Burm f -based drugs with potential anti-malaria activity.