The deeper understanding of metastasis phenomenon and detection of drug targets could be a potential approach to minimize cancer mortality. In this study, attempts were taken to unmask novel therapeutics to prevent metastasis and cancer progression. Initially, we explored the physiochemical, structural and functional insights of three metastasis tumor antigens (MTAs) and evaluated some plant based bioactive compounds as potent MTA inhibitors. From 50 plant metabolites screened, isoflavone, gingerol, citronellal and asiatic acid showed maximum binding affinity with all three MTA proteins. The ADME analysis detected no undesirable toxicity that could reduce the drug likeness properties of top plant metabolites. Moreover, molecular dynamics studies revealed that the complexes were stable and showed minimum fluctuation at molecular level. We further performed ligand based virtual screening to identify similar drug molecules using a large collection of 3,76,342 compounds from DrugBank. The results suggested that several structural analogs (e.g. Tramadol, Nabumetone, DGLA, Hydrocortisone) may act as agonist to block the MTA proteins and inhibit cancer progression at early stage. The study could be useful to develop effective medications against cancer metastasis in future. Due to encouraging results, we highly recommend further in vitro and in vivo trials for the experimental validation of the findings.

中文翻译：

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使用生物活性化合物鉴定潜在的转移性肿瘤抗原（MTA）抑制类似物：揭示预防恶性肿瘤的治疗选择

对转移现象的深入了解和药物靶标的检测可能是降低癌症死亡率的一种潜在方法。在这项研究中，试图揭露防止转移和癌症进展的新疗法。最初，我们探索了三种转移性肿瘤抗原（MTA）的理化，结构和功能方面的见解，并评估了一些基于植物的生物活性化合物作为强效MTA抑制剂。从50种植物代谢物中筛选出异黄酮，姜醇，香茅醛和积雪草酸对所有三种MTA蛋白均显示出最大的结合亲和力。ADME分析未发现可降低顶级植物代谢产物药物相似性的不良毒性。此外，分子动力学研究表明该配合物是稳定的，并且在分子水平上显示出最小的波动。我们使用来自DrugBank的3,76,342种化合物的大量收集，进一步进行了基于配体的虚拟筛选，以鉴定相似的药物分子。结果表明，几种结构类似物（例如曲马多，萘丁美酮，DGLA，氢化可的松）可作为激动剂来阻断MTA蛋白并在早期抑制癌症进展。该研究对于将来开发有效的抗癌转移药物可能有用。由于令人鼓舞的结果，我们强烈建议进行进一步的体外和体内试验，以对发现进行实验验证。氢化可的松）可以作为激动剂来阻断MTA蛋白并在早期抑制癌症进展。该研究对于将来开发有效的抗癌转移药物可能有用。由于令人鼓舞的结果，我们强烈建议进行进一步的体外和体内试验，以对发现进行实验验证。氢化可的松）可以作为激动剂来阻断MTA蛋白并在早期抑制癌症进展。该研究对于将来开发有效的抗癌转移药物可能有用。由于令人鼓舞的结果，我们强烈建议进行进一步的体外和体内试验，以对发现进行实验验证。