Published November 23, 2018 | Version v1
Journal article Open

Theoretical analysis of biological activity of a new oxocin-steroid derivative against aromatase enzyme using a docking model

Authors/Creators

  • 1. Laboratory of Pharmaco-Chemistry at the Faculty of Chemical Biological Sciences of the University Autonomous of Campeche, Av. Agustín Melgar s/n, Col Buenavista C.P.24039 Campeche, Campeche, México.
  • 2. Escuela Nacional de Ciencias Biológicas del Instituto Politécnico Nacional. Prol. Carpio y Plan de Ayala s/n Col. Santo Tomas, México, D. F. C. P. 11340.
  • 3. Escuela de Medicina y Nutrición. Centro de Investigaciones en Alimentos y Nutrición. Universidad Juárez del Estado de Durango. Av. Universidad s/n esq. Fannny Anitua, C.P. 34000, Centro, Durango, Durango, México.
  • 4. Facultad de Nutrición, Universidad Veracruzana. Médicos y Odontólogos s/n, 91010, Xalapa, Veracruz. México.

Description

Several aromatase inhibitors have been prepared for treatment of breast cancer; however, the site of
interaction with enzyme surface is not very clear. Therefore, the objective of this investigation was to
synthesize and analyze the theoretical activity of a new oxocin-steroid derivative against aromatase (2dw3
protein) in a docking model using some aromatase antagonist (anastrozole and exemestane) as controls. In
addition, physicochemical some parameters were determinate such as the inhibition constant (Ki). The
results showed that only some of these aminoacid residues involved the surface of the 2dw3 protein may
participate in the interaction with anastrozole, exemestane and compound 6. In addition, Ki value was low
for exemestane compared with anastrozole and compound 6; however, this physicochemical parameter was
similar to both anastrozole and compound 6. All these data suggest that compound 6 could be a good
candidate as an aromatase inhibitor which translates as a possible drug for breast cancer.
 

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Parana J Sci Educ v.4 n.8 Nov 23, 2018 Figueroa et al..pdf

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