Arjmand Babak, Hamidpour Shayesteh Kokabi, Alavi-Moghadam Sepideh, Yavari Hanieh, Shahbazbadr Ainaz, Tavirani Mostafa Rezaei, Gilany Kambiz, Larijani Bagher
Cell Therapy and Regenerative Medicine Research Center, Endocrinology and Metabolism Molecular-Cellular Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran.
Proteomics Research Center, Shahid Beheshti University of Medical Sciences, Tehran, Iran.
Front Pharmacol. 2022 Feb 21;13:768556. doi: 10.3389/fphar.2022.768556. eCollection 2022.
Cancer stem cells (CSCs) are subpopulation of cells which have been demonstrated in a variety of cancer models and involved in cancer initiation, progression, and development. Indeed, CSCs which seem to form a small percentage of tumor cells, display resembling characteristics to natural stem cells such as self-renewal, survival, differentiation, proliferation, and quiescence. Moreover, they have some characteristics that eventually can demonstrate the heterogeneity of cancer cells and tumor progression. On the other hand, another aspect of CSCs that has been recognized as a central concern facing cancer patients is resistance to mainstays of cancer treatment such as chemotherapy and radiation. Owing to these details and the stated stemness capabilities, these immature progenitors of cancerous cells can constantly persist after different therapies and cause tumor regrowth or metastasis. Further, in both normal development and malignancy, cellular metabolism and stemness are intricately linked and CSCs dominant metabolic phenotype changes across tumor entities, patients, and tumor subclones. Hence, CSCs can be determined as one of the factors that correlate to the failure of common therapeutic approaches in cancer treatment. In this context, researchers are searching out new alternative or complementary therapies such as targeted methods to fight against cancer. Molecular docking is one of the computational modeling methods that has a new promise in cancer cell targeting through drug designing and discovering programs. In a simple definition, molecular docking methods are used to determine the metabolic interaction between two molecules and find the best orientation of a ligand to its molecular target with minimal free energy in the formation of a stable complex. As a comprehensive approach, this computational drug design method can be thought more cost-effective and time-saving compare to other conventional methods in cancer treatment. In addition, increasing productivity and quality in pharmaceutical research can be another advantage of this molecular modeling method. Therefore, in recent years, it can be concluded that molecular docking can be considered as one of the novel strategies at the forefront of the cancer battle via targeting cancer stem cell metabolic processes.
癌症干细胞（CSCs）是在多种癌症模型中得到证实并参与癌症起始、进展和发展的细胞亚群。事实上，癌症干细胞似乎只占肿瘤细胞的一小部分，却表现出与天然干细胞相似的特性，如自我更新、存活、分化、增殖和静止。此外，它们还具有一些最终能体现癌细胞异质性和肿瘤进展的特征。另一方面，癌症干细胞的另一个被认为是癌症患者面临的核心问题的方面是对化疗和放疗等癌症治疗主要手段的耐药性。由于这些细节以及所述的干性能力，这些癌细胞的未成熟祖细胞在不同治疗后仍能持续存在，并导致肿瘤复发或转移。此外，在正常发育和恶性肿瘤中，细胞代谢和干性紧密相连，癌症干细胞的主要代谢表型在不同肿瘤实体、患者和肿瘤亚克隆之间存在差异。因此，癌症干细胞可被确定为与癌症治疗中常见治疗方法失败相关的因素之一。在这种背景下，研究人员正在寻找新的替代或补充疗法，如靶向治疗方法来对抗癌症。分子对接是一种计算建模方法，在通过药物设计和发现程序靶向癌细胞方面有新的前景。简单来说，分子对接方法用于确定两个分子之间的代谢相互作用，并找到配体与其分子靶点的最佳取向，以在形成稳定复合物时具有最小自由能。作为一种综合方法，与癌症治疗中的其他传统方法相比，这种计算药物设计方法可能更具成本效益且节省时间。此外，提高药物研究的生产率和质量可能是这种分子建模方法的另一个优势。因此，近年来，可以得出结论，分子对接可被视为通过靶向癌症干细胞代谢过程处于癌症战斗前沿的新策略之一。
