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

¹ Laboratorio de Toxicología y Genética, Departamento de C. Biológicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, México
² Laboratorio de Química Medicinal Departamento de Ciencias Químicas Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, México
³ Laboratorio de Química Medicinal Departamento de Ciencias Químicas Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, México
⁴ Laboratorio de Química Medicinal Departamento de Ciencias Químicas Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, México
⁵ Laboratorio de Toxicología y Genética, Departamento de C. Biológicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, México
⁶ Laboratorio de Toxicología y Genética, Departamento de C. Biológicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, México
⁷ Laboratorio de Toxicología y Genética, Departamento de C. Biológicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, México
⁸ Laboratorio de Química Medicinal Departamento de Ciencias Químicas Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, México

Journal of Cancer Therapy·Volume 04 (2013)·Pages 176–181·Published 7 February 2013·DOI10.4236/jct.2013.41026

Abstract

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.

KeywordsFas Receptor (CD95)Fas Ligand (FasL)Docking

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

Abstract

References (25)