Eda Sasidhar Reddy, Jinka Rajeswari
Department of Biochemistry, Acharya Nagarjuna University, Guntur, Andhra Pradesh, India.
Bioinformation. 2019 Oct 20;15(10):709-715. doi: 10.6026/97320630015709. eCollection 2019.
Phospho inositide 3-kinase (PI3 K) is a promising target for the design of anticancer drugs and is of significant concern in developing selective isoforms as inhibitors for cancer treatments. The results obtained from the computational analysis were selected based on Glide score and drug binding interaction features. Molecular docking studies and prime MM-GBSA energy calculations showed STOCK1N-77648 with optimal binding features for further consideration. The hydrogen bonding patterns between the top three molecules STOCK1N-91335, STOCK1N-70036 and STOCK1N-77648 and the target protein based on G-scores is reported. The STOCK1N-77648 ligand molecule has protein residue interactions similar to that of interactions with the known inhibitor copanlisib. These data illustrates selectivity of the small molecular PI3 K inhibitors through screening and molecular docking for further in vitro and in vivo consideration.
磷酸肌醇3-激酶（PI3K）是抗癌药物设计中一个很有前景的靶点，在开发选择性异构体作为癌症治疗抑制剂方面备受关注。从计算分析中获得的结果是根据Glide评分和药物结合相互作用特征选择的。分子对接研究和Prime MM-GBSA能量计算表明，STOCK1N-77648具有最佳结合特征，值得进一步考虑。报道了基于G分数的前三个分子STOCK1N-91335、STOCK1N-70036和STOCK1N-77648与靶蛋白之间的氢键模式。STOCK1N-77648配体分子与已知抑制剂库潘尼西的相互作用具有相似的蛋白质残基相互作用。这些数据通过筛选和分子对接说明了小分子PI3K抑制剂的选择性，以供进一步的体外和体内研究参考。
