用于治疗黑色素瘤皮肤癌的 NPACT 配体的分子对接研究

B. Premkumar, Samson Raj Yesuraj, Santhosh Mohan, Savitha Chandran
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摘要

在因皮肤癌而死亡的患者中,约有 80% 死于黑色素瘤。黑色素瘤危及生命的主要原因是其高度的转移倾向。远端转移的黑色素瘤患者前景黯淡,尽管采用了目前最先进的治疗方法,他们的中位生存期也只有 6 个月。细胞外信号调节激酶(ERK)通路是黑色素瘤中最常改变的癌基因。植物化学物质因其毒性小、价格低廉以及被广泛接受为膳食补充剂而备受认可。临床前研究揭示了植物化学物质在预防和治疗转移性黑色素瘤中发挥作用的许多细胞和分子过程:在这项研究中,我们对从天然存在的植物抗癌化合物-活性-靶点(NPACT)数据库中获得的 464 种植物成分进行了虚拟筛选,以确定新型 ERK 抑制剂:与共晶体配体相比,9 种化合物的对接得分更高。通过重新对接检验了对接方法的准确性。Picetannol 和 sulfurentin 被确定为潜在的抑制剂,其对接得分分别为 -9.2 和 -8.2。我们的研究结果表明,皮西他诺尔作为治疗黑色素瘤的ERK通路抑制剂具有进一步开发的潜力。
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Molecular docking studies for NPACT ligands for the treatment of melanoma skin cancer
Approximately 80% of deaths attributable to skin cancer are attributed to melanoma. The main reason for its life-threatening nature is its high tendency to metastasis. The outlook for melanoma patients with distal metastases is grim, as they have a median survival of only six months, despite the utilization of the most advanced treatments now available. The Extracellular signal-regulated kinase (ERK) pathway is the most frequently altered oncogene in melanoma. Phytochemicals are receiving significant recognition due to their minimal toxicity, affordable price, and widespread acceptance as dietary supplements. Preclinical investigations have revealed many cellular and molecular processes via which phytochemicals function in the prevention and treatment of metastatic melanoma.: In this study, we performed virtual screening of 464 phytoconstituents were obtained from the Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database to identify novel ERK inhibitors.: Virtual screening carried out prediction of drug-likeness and molecular docking studies with 2OJG, protein target related to ERK pathway.: Nine compounds achieved better docking score as compared to co-crystallized ligand. The accuracy of the docking method was checked using re-docking. Picetannol and sulfurentin were identified as potential inhibitors with docking score of -9.2 and -8.2, respectively. These two phytoconstituents also found to be non-carcinogenic which was predicted using a free webtool, Swiss ADME.: Our finding suggests that Piceatannol has promising potential to be further explored as ERK-pathway inhibitor in treatment of melanoma
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