Abstract This study aimed to assess the anti-aging potential of the ethanol extract of Passiflora edulis f. edulis Sims seeds, through in vitro determination of antioxidant activity and inhibition assays of some enzymes related to skin aging. Furthermore, using in silico methods (docking and molecular dynamics), were established the affinity of the majority compounds of the extract on the target enzymes, ending with the prediction of drug-likeness properties. The extract showed a high total phenolic content, represented mainly by flavonoids and phenolic acids, as well as a considerable antioxidant potential measured through the DPPH, FRAP and ORAC methods. In the inhibition assays of the enzymes collagenase, elastase and tyrosinase, IC50 values presented were optimal. Docking studies demonstrated marked binding ability of the extract constituients (specially, fisetin, galangin and S-eriodictyol) to the Collagenase and Tyrosinase. Molecular dynamics validated the stability and rationality of these molecular docking studies, MM/PBSA calculations provide strong evidence for both their specific heavy binding and how enzyme-ligand complex stabilized inside the catalytic domain, and drug-likeness studies showed suitable dermato-pharmacokinetics indices for most of components of extract. Findings from this study suggest that ethanol extract of P. edulis has a great potential as an anti-aging agent.

中文翻译：

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紫色百香果种子 (Passiflora edulis f. edulis Sims) 作为皮肤抗衰老剂的有希望的来源：酶促、抗氧化和多层次计算研究

摘要 本研究旨在评估西番莲乙醇提取物的抗衰老潜力。edulis Sims 种子，通过体外抗氧化活性测定和一些与皮肤老化相关的酶的抑制测定。此外，使用计算机方法（对接和分子动力学）确定了提取物的大多数化合物对目标酶的亲和力，最后预测了药物相似性。提取物显示出高总酚含量，主要由类黄酮和酚酸代表，以及通过 DPPH、FRAP 和 ORAC 方法测量的相当大的抗氧化潜力。在胶原酶、弹性蛋白酶和酪氨酸酶的抑制试验中，给出的 IC50 值是最佳的。对接研究表明提取物成分（特别是漆黄素、高良姜素和 S-圣草酚）对胶原酶和酪氨酸酶具有显着的结合能力。分子动力学验证了这些分子对接研究的稳定性和合理性，MM/PBSA 计算为它们的特异性重结合以及酶-配体复合物如何稳定在催化域内提供了强有力的证据，药物相似性研究显示了合适的皮肤药代动力学指数提取物的大部分成分。这项研究的结果表明，P. edulis 的乙醇提取物具有作为抗衰老剂的巨大潜力。MM/PBSA 计算为它们的特异性重结合以及酶-配体复合物如何稳定在催化域内提供了强有力的证据，药物相似性研究表明提取物的大多数成分都有合适的皮肤药代动力学指数。这项研究的结果表明，P. edulis 的乙醇提取物具有作为抗衰老剂的巨大潜力。MM/PBSA 计算为它们的特异性重结合以及酶-配体复合物如何稳定在催化域内提供了强有力的证据，药物相似性研究表明提取物的大多数成分都有合适的皮肤药代动力学指数。这项研究的结果表明，P. edulis 的乙醇提取物具有作为抗衰老剂的巨大潜力。