In Silico Molecular Docking Approach of Melanin Against Melanoma Causing MITF Proteins and Anticancer, Oxidation–Reduction, Photoprotection, and Drug-Binding Affinity Properties of Extracted Melanin from Streptomyces sp. strain MR28

IF 3.3 4区生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY

Applied Biochemistry and Biotechnology Pub Date : 2023-01-24 DOI:10.1007/s12010-023-04358-4

Muthuraj Rudrappa, Sreenivasa Nayaka, Raju Suresh Kumar

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引用次数: 4

Abstract

Melanin is a biopolymer reported for diverse biological actions to secure organisms over adverse environmental factors. In the last decade, melanin attributed considerable attention for its use in bioelectronics, photoprotection, environmental bioremediation, and drug discovery. Molecular docking study is the emerging trend in drug discovery for drug designing by targeting proteins. Considering the therapeutic nature of the melanin, we extracted melanin from Streptomyces sp. strain MR28, and it was tested for various biological activities, viz., DPPH free radical scavenging potency, sun protection factor (SPF), drug likeness by SwissADME, molecular docking of melanin on melanocyte-inducing transcription factor (MITF) proteins, cytotoxic activity on A375 malignant melanoma with induction of apoptosis study by flow cytometry, and adsorption study of melanin on doxorubicin and camptothecin drug for drug uptake by melanin. The melanin showed good scavenging potency of DPPH free radicals in a concentration-dependent manner. SPF of 38.64 ± 0.63, 55.53 ± 0.53, and 67.07 ± 0.82 were recorded at 0.06, 0.08, and 0.1 µg/mL, concentrations, respectively. SwissADME screening confirms the drug likeness of melanin. Docking of melanin with MITF proteins exhibited a maximum of − 9.2 kcal/mol binding affinity for 4ATK protein. Cytotoxicity of the melanin drug exhibited good inhibition of melanoma cells in dose-dependent way with significant IC₅₀ of 65.61 µg/mL; apoptotic study reveals melanin showed 64.02% apoptosis for melanin and 33.8% apoptosis for standard drug (doxorubicin). The maximum adsorptions for selected drugs camptothecin and doxorubicin to melanin were recorded at 90 min. In conclusion, the extracted melanin showed significant results over many biological applications and it can be used in the pharmaceutical field to avoid chemical-based drugs.

Graphical Abstract

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黑色素与导致黑色素瘤的 MITF 蛋白的分子对接方法以及从链霉菌 MR28 菌株中提取的黑色素的抗癌、氧化还原、光保护和药物结合亲和性的硅学研究

摘要据报道，黑色素是一种生物聚合物，具有多种生物作用，可确保生物免受不利环境因素的影响。近十年来，黑色素因其在生物电子学、光保护、环境生物修复和药物发现方面的应用而备受关注。分子对接研究是通过靶向蛋白质进行药物设计的新兴药物发现趋势。考虑到黑色素的治疗性质，我们从链霉菌菌株 MR28 中提取了黑色素，并对其进行了各种生物活性测试，即、这些测试包括：DPPH 自由基清除效力、防晒系数（SPF）、SwissADME 药物相似度、黑色素与黑色素细胞诱导转录因子（MITF）蛋白的分子对接、流式细胞仪对 A375 恶性黑色素瘤的细胞毒活性和诱导凋亡研究，以及黑色素对多柔比星和喜树碱药物的吸附研究，以了解黑色素对药物的吸收情况。黑色素对 DPPH 自由基具有良好的清除能力，其清除能力与浓度有关。在浓度为 0.06、0.08 和 0.1 µg/mL 时，SPF 分别为 38.64 ± 0.63、55.53 ± 0.53 和 67.07 ± 0.82。SwissADME 筛选证实了黑色素的药物相似性。黑色素与 MITF 蛋白的对接显示，黑色素与 4ATK 蛋白的最大结合亲和力为 - 9.2 kcal/mol。黑色素药物的细胞毒性对黑色素瘤细胞具有良好的抑制作用，其 IC50 为 65.61 µg/mL，呈剂量依赖性；凋亡研究显示，黑色素的凋亡率为 64.02%，标准药物（多柔比星）的凋亡率为 33.8%。所选药物喜树碱和多柔比星对黑色素的最大吸附时间为 90 分钟。总之，提取的黑色素在许多生物应用中都显示出显著效果，可用于制药领域，避免使用化学药物。

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来源期刊

Applied Biochemistry and Biotechnology 工程技术-生化与分子生物学

CiteScore

5.70

自引率

6.70%

发文量

460

审稿时长

5.3 months

期刊介绍： This journal is devoted to publishing the highest quality innovative papers in the fields of biochemistry and biotechnology. The typical focus of the journal is to report applications of novel scientific and technological breakthroughs, as well as technological subjects that are still in the proof-of-concept stage. Applied Biochemistry and Biotechnology provides a forum for case studies and practical concepts of biotechnology, utilization, including controls, statistical data analysis, problem descriptions unique to a particular application, and bioprocess economic analyses. The journal publishes reviews deemed of interest to readers, as well as book reviews, meeting and symposia notices, and news items relating to biotechnology in both the industrial and academic communities. In addition, Applied Biochemistry and Biotechnology often publishes lists of patents and publications of special interest to readers.