Adikesavan Monisha, Athiraja Praveena, Divakar Monisha Baby Babu
Department of Biotechnology, Prathyusha Engineering College, Thiruvallur, 602025, Tamil Nadu, India.
Curr Comput Aided Drug Des. 2024;20(4):367-373. doi: 10.2174/1573409919666230418095105.
Skin cancer is the most common type of cancer caused by the uncontrolled growth of abnormal cells in the epidermis and the outermost skin layer.
This study aimed to study the anti-skin cancer potential of [6]-Gingerol and 21 related structural analogs using in vitro and in silico studies.
The ethanolic crude extract of the selected plant was subjected to phytochemical and GC-MS analysis to confirm the presence of the [6]-gingerol. The anticancer activity of the extract was evaluated by MTT (3-[4, 5-dimethylthiazol-2-y]-2, 5-diphenyl tetrazolium bromide) assay using the A431 human skin adenocarcinoma cell line.
The GC-MS analysis confirmed the presence of [6]-Gingerol compound, and its promising cytotoxicity IC was found at 81.46 ug/ml in the MTT assay. Furthermore, the in silico studies used [6]-Gingerol and 21 structural analogs collected from the PubChem database to investigate the anticancer potential and drug-likeliness properties. Skin cancer protein, DDX3X, was selected as a target that regulates all stages of RNA metabolism. It was docked with 22 compounds, including [6]-Gingerol and 21 structural analogs. The potent lead molecule was selected based on the lowest binding energy value.
Thus, the [6]-Gingerol and its structure analogs could be used as lead molecules against skin cancer and future drug development process.
皮肤癌是最常见的癌症类型，由表皮和最外层皮肤中异常细胞的不受控制生长引起。
本研究旨在通过体外和计算机模拟研究，研究[6]-姜辣素及其21种相关结构类似物的抗皮肤癌潜力。
对所选植物的乙醇粗提物进行植物化学和气相色谱-质谱分析，以确认[6]-姜辣素的存在。使用A431人皮肤腺癌细胞系，通过MTT（3-[4,5-二甲基噻唑-2-基]-2,5-二苯基溴化四氮唑）法评估提取物的抗癌活性。
气相色谱-质谱分析证实了[6]-姜辣素化合物的存在，在MTT试验中，其有前景的细胞毒性IC50为81.46μg/ml。此外，计算机模拟研究使用从PubChem数据库收集的[6]-姜辣素和21种结构类似物，来研究抗癌潜力和药物相似性特性。选择皮肤癌蛋白DDX3X作为调节RNA代谢所有阶段的靶点。它与22种化合物对接，包括[6]-姜辣素和21种结构类似物。根据最低结合能值选择有效的先导分子。
因此，[6]-姜辣素及其结构类似物可作为抗皮肤癌的先导分子和未来药物开发过程的基础。
