Neural Network-based Optimization of Silybum Marianum Extract-loaded Chitosan Particles: Modeling, Preparation and Antioxidant Evaluation.

IF 1.5 4区医学 Q4 CHEMISTRY, MEDICINAL

Current computer-aided drug design Pub Date : 2023-01-01 DOI:10.2174/1573409918666221010101036

Ali Hanafi, Kazem D Safa, Shamsali Rezazadeh

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Abstract

Background: Silymarin is a flavonolignan extracted from Silybum marianum with various therapeutic applications. Many studies have focused on improving the bioavailability of silymarin due to its wide range of efficacy and low bioavailability. Chitosan, a naturally occurring polymeric substance, has a strong reputation for increasing the solubility of poorly soluble compounds.

Objective: This study used artificial neural networks (ANNs) to measure the effects of pH, chitosan to silymarin ratio, chitosan to tripolyphosphate ratio, and stirring time on the loading efficiency of silymarin into chitosan particles.

Methods: A model was developed to investigate the interactions between input factors and silymarin loading efficiency. The DPPH method was utilized to determine the antioxidant activity of an optimized formula and pure raw materials.

Results: According to the outcome of the ANN model, pH and the chitosan to silymarin ratio demonstrated significant effects on loading efficiency. In addition, increased stirring time decreased silymarin loading, whereas the chitosan-to-tripolyphosphate ratio showed a negligible effect on loading efficiency.

Conclusion: Maximum loading efficiency occurred at a pH of approximately~5. Moreover, silymarin- loaded chitosan particles with a lower IC₅₀ value (36.17 ± 0.02 ppm) than pure silymarin (165.04 ± 0.07 ppm) demonstrated greater antioxidant activity.

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基于神经网络的水飞蓟提取物壳聚糖颗粒优化：建模、制备和抗氧化评估

背景：水飞蓟素是从水飞蓟中提取的一种黄酮木脂素，具有多种治疗用途。由于水飞蓟素具有广泛的疗效和较低的生物利用度，许多研究都集中在提高水飞蓟素的生物利用度上。壳聚糖是一种天然高分子物质，在提高溶解性差的化合物的溶解度方面享有盛誉：本研究使用人工神经网络（ANN）来测量 pH 值、壳聚糖与水飞蓟素的比例、壳聚糖与三聚磷酸钠的比例以及搅拌时间对水飞蓟素在壳聚糖颗粒中的负载效率的影响：建立了一个模型来研究输入因素与水飞蓟素负载效率之间的相互作用。采用 DPPH 法测定优化配方和纯原料的抗氧化活性：根据 ANN 模型的结果，pH 值和壳聚糖与水飞蓟素的比例对负载效率有显著影响。此外，搅拌时间的增加会降低水飞蓟素的负载量，而壳聚糖与三聚磷酸钠的比例对负载效率的影响微乎其微：此外，水飞蓟素负载壳聚糖颗粒的 IC50 值（36.17 ± 0.02 ppm）比纯水飞蓟素（165.04 ± 0.07 ppm）低，显示出更强的抗氧化活性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Current computer-aided drug design 医学-计算机：跨学科应用

CiteScore

3.70

自引率

5.90%

发文量

审稿时长

>12 weeks

期刊介绍： Aims & Scope Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.