Molecular Docking of 4-Tert-buthyl-bis-(2,6-thiomorpholin-4-ylmethyl)-1-phenol (LQM319) on Fas Receptor (CD95)

作     者：Oscar Zuniga Victor HVazquez Ana Maria Velazquez Victor HAbrego Sandra Diaz-Barriga Arceo Patricia Ramirez Roberto Diaz Enrique Angeles 

作者机构：Laboratorio de Toxicologia y GeneticaDepartamento de C.BiologicasFacultad de Estudios Superiores CuautitlanUniversidad Nacional Autonoma de MexicoCuautitlan IzcalliMexico Laboratorio de Quimica Medicinal Departamento de Ciencias Quimicas Facultad de Estudios Superiores CuautitlanUniversidad Nacional Autonoma de MexicoCuautitlan IzcalliMrxico. 

出 版 物：《Journal of Cancer Therapy》 (癌症治疗（英文）)

年 卷 期：2013年第4卷第1期

页      面：176-181页

学科分类：1002[医学-临床医学] 100214[医学-肿瘤学] 10[医学] 

主　　题：Fas Receptor (CD95) Fas Ligand (FasL) Docking 

摘      要：The balance between cell proliferation and cell growth characterizes tissue homeostasis on one side and cell death on the other side. Fas receptor-mediated apoptosis is a control mechanism for tissue homeostasis, and avoiding this death pathway predisposes to many human diseases, including cancer. Current therapies for this disease are invasive and do not have the desired effect in the control of the disease. In this context, the search for new drugs that contribute to a better treatment is gaining more relevance. 4-tert-butyl-bis-(2,6-thiomorpholin-4-ylmethyl)-1-phenol (LQM319) [1,2] is a drug currently in preclinical stage, and we have shown that it has a hypertensive effect, similar to captopril, in a hypertensive rat model. Different studies have shown that some chemicals that are used as antihypertensive agents have an antineoplastic effect against certain types of cancer, as is the case of hydralazine [3], and captopril [4], among others [5]. On the other hand, it has been reported that morpholine derivatives may activate Fas (CD95)-mediated apoptosis. The aim of the present study was to show the interaction between CD95 (receptor) and thiomorpholine derivatives (ligand) using molecular modeling and docking studies, and to elucidate the possible action mechanism of 4-tert-butyl-bis-(2,6-thiomorpholin-4-ylmethyl)-1-phenol.