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Updated: May 21, 2025

Functionalized Spirocyclic Heterocycle Synthesis and Cytotoxicity Assay
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在抗癌药物发现的计算之旅:探索使用分子对接,ADMET,密度函数理论和分子动态模拟的新型氧化醇的AKT1抑制

Gauri Alias Pooja Naik1, Omkar Paradkar2, Vishnu Sharma3

  • 1Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Paghawara, Punjab, India; Department of Pharmaceutical Chemistry, Vijayrao Naik College of Pharmacy, A/P Shirval, Halaval road, Kankavli, Sindhudurg, Maharashtra 416620, India.

Computational biology and chemistry
|March 21, 2025
PubMed
概括

这项研究确定了新型氧沙醇化合物作为癌症治疗的潜在AKT1抑制剂. 计算方法揭示了两个有前途的候选药物,具有有利的药理动力学特征和与AKT1.1强大的结合亲和力.

关键词:
一个AKT1一个AKT1在 DFT 方面,它是最重要的.在体ADMET研究中,研究了ADMET.分子对接是分子对接.分子动力学分子动力学氧迪亚二醇 (Oxadiazole) 是一种虚拟选是一个虚拟的选.

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