In silico evaluation of twenty-five amino derivatives as potential nitric oxide synthase inhibitors

Authors

  • Regina Cauich-Carrillo Universidad Vizcaya de las Americas, Av. Boulevard Bahia, 422, Col. Zona de Granjas, Chetumal Quintana Roo, C.P. 77079, Mexico https://orcid.org/0000-0002-7166-5048
  • Marcela Rosas Nexticapa Nutrition Laboratory, Faculty of Nutrition, University of Veracruz, Medicos y s/n Odontologos 910210, Unidad del Bosque, Xalapa, Mexico https://orcid.org/0000-0001-7119-4728
  • Magdalena Alvarez-Ramirez Nutrition Laboratory, Faculty of Nutrition, University of Veracruz, Medicos y s/n Odontologos 910210, Unidad del Bosque, Xalapa, Mexico https://orcid.org/0000-0003-0046-4342
  • Maria Virginia Mateu-Armad Nutrition Laboratory, Faculty of Nutrition, University of Veracruz, Medicos y s/n Odontologos 910210, Unidad del Bosque, Xalapa, Mexico https://orcid.org/0000-0003-3283-0001
  • Emilio Aguilar-Sanchez Nutrition Laboratory, Faculty of Nutrition, University of Veracruz, Medicos y s/n Odontologos 910210, Unidad del Bosque, Xalapa, Mexico https://orcid.org/0009-0003-9873-7253
  • Lauro Figueroa-Valverde Laboratory of Pharmaco-Chemistry, Faculty of Chemical Biological Sciences, University Autonomous of Campeche, Av. Agustín Melgar s/n, Col Buenavista C.P. 24039, Campeche, Camp., México https://orcid.org/0000-0001-8056-9069

DOI:

https://doi.org/10.14295/bjs.v4i8.751

Keywords:

amino derivatives, nitric oxide synthase, cancer

Abstract

There are studies indicating that nitric oxide synthase can be involved in cancer cell growth. It is important to mention that some inhibitors of nitric oxide synthase can produce changes in cancer cell growth. However, there is little information on the interaction of some amino derivatives with nitric oxide synthase surface.  The aim of this research was to determine the theoretical interaction of amino derivatives (compounds 1-25) with nitric oxide synthase using the 4d1o protein as a tool. Besides, L-NAME, ONO1714, and N-(3-(aminomethyl)benzyl)acetamidine drugs were used as controls in the DockingServer program. The results showed differences in the number of aminoacid residues and energy levels involved in the interaction of amino derivatives with the 4d1o protein surface compared with the controls. Furthermore, the inhibition constants for amino derivatives 4, 15, 20, 24, and 25 were lower compared to L-NAME and ONO1714 drugs. In conclusion, these theoretical results indicate that compounds 4, 15, 20, 24, and 25 have a higher affinity for the 4d1o protein surface. This data indicates that amino derivatives 4, 15, 20, 24, and 25 can exert changes in the biological activity of nitric oxide synthase. This phenomenon could translate into a decrease in cancer cell growth; however, to validate this hypothesis, it is necessary to perform different experiments in a biological model.

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Published

2025-06-19

How to Cite

Cauich-Carrillo, R., Rosas Nexticapa, M., Alvarez-Ramirez, M., Mateu-Armad, M. V., Aguilar-Sanchez, E., & Figueroa-Valverde, L. (2025). In silico evaluation of twenty-five amino derivatives as potential nitric oxide synthase inhibitors. Brazilian Journal of Science, 4(8), 17–34. https://doi.org/10.14295/bjs.v4i8.751

Issue

Vol. 4 No. 8 (2025): Brazilian Journal of Science

Section

Health Sciences

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Copyright (c) 2025 Regina Cauich-Carrillo, Marcela Rosas Nexticapa, Magdalena Alvarez-Ramirez, Maria Virginia Mateu-Armad, Emilio Aguilar-Sanchez, Lauro Figueroa-Valverde

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