不同乳腺癌靶点的吡咯衍生物的分子对接分析
Molecular docking analysis of pyrrole derivatives with different breast cancer targets.
作者信息
Ilango Stephen, K Girija, Kulothungan Vasantha Kumar
机构信息
Department of Pharmaceutical Chemistry, Mother Theresea Post Graduate and Research Institute of Health Sciences (Government of Puducherry Institution), Gorimedu, Puducherry - 605006, India.
Department of Bioinformatics, Pondicherry University (Central University), Chinna kalapet, Puducherry 605014, India.
出版信息
Bioinformation. 2024 Dec 31;20(12):1890-1898. doi: 10.6026/9732063002001890. eCollection 2024.
Breast cancer is major risk of death in women. Hence, it is interest to document the molecular docking analysis of SR9009 (a pyrrole derivatives) with different breast cancer target protein targets such as HER2, Erα, PR, PI3K, AKT, Reverbα, BRMS1, Aromatase and mTOR, CDK4, CDK6, TK and Top II. Among 13 proteins, HER2, Erα, Aromatase, Reverbα, BRMS1 and Top II have good binding score affinity. Molecular Dynamic results show that significant higher binding energy for Reverb alpha + SR9009 complex found to be -220.618 +/- 19.145 kJ/mol compared to Reverb alpha + Doxorubicin complex found to be -154.812 +/- 18.235 kJ/mol. Molecular docking and dynamics analysis show that SR9009 is a potential drug candidate targeting Reverb alpha for anti-breast cancer activity.
乳腺癌是女性死亡的主要风险因素。因此，记录SR9009（一种吡咯衍生物）与不同乳腺癌靶蛋白（如HER2、Erα、PR、PI3K、AKT、Reverbα、BRMS1、芳香化酶和mTOR、CDK4、CDK6、TK和拓扑异构酶II）的分子对接分析具有重要意义。在这13种蛋白质中，HER2、Erα、芳香化酶、Reverbα、BRMS1和拓扑异构酶II具有良好的结合分数亲和力。分子动力学结果表明，与Reverbα+阿霉素复合物的结合能为-154.812±18.235 kJ/mol相比，Reverbα+SR9009复合物的结合能显著更高，为-220.618±19.145 kJ/mol。分子对接和动力学分析表明，SR9009是一种潜在的靶向Reverbα的抗乳腺癌活性药物候选物。
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