In silico evaluation of potential drugs for the treatment of Colorectal Carcinoma

Matheus dos Santos Passo; Guilherme Graziany Camelo de Carvalho

doi:10.1590/s2175-97902022e20343

Authors

Matheus dos Santos Passo Medical School, Federal University of Maranhão, Social Sciences, Health and Technology Centre, Imperatriz, MA, Brazil http://orcid.org/0000-0002-9567-8417
Guilherme Graziany Camelo de Carvalho Medical School, Federal University of Maranhão, Social Sciences, Health and Technology Centre, Imperatriz, MA, Brazil http://orcid.org/0000-0003-3994-9902

DOI:

https://doi.org/10.1590/s2175-97902022e20343

Keywords:

Molecular Targeted Therapy, Colorectal Neoplasms, Anti Cancer Drug Screens, Antineoplastic Agents

Abstract

To evaluate possible new drugs for the treatment of Colorectal Carcinoma (CRC) using in silico tools was the main objective of this study. The method of analysis used was the in silico evaluation of tumor markers and their interaction with selected drugs, through the study of its pharmacokinetic and pharmacodynamic characteristics. A potential therapeutic target pointed out in this study was the Cell Division Cycle 25 B (CDC25B), belonging to the CDC25 phosphatase family. Overexpression of CDC25 phosphatases is often associated with a wide variety of cancers. In addition, CDC25B is an oncogenic protein that induces neoplastic transformation. In CRC, CDC25B is overexpressed to activate the CDC2/cyclin B complex and improve the growth and survival of these tumors. Four drugs were identified for evaluation, with α-amyrin being selected for docking, because it was that had the best characteristics according to the methodology used. The α-amyrin ligand obtained the interaction energy value of -7.6 G (Kcal/mol), while the standard CDC25B ligand obtained -10.0 G (Kcal/mol). TThe results showed that the CDC25B protein was the only structure cocrystallized with α-amyrin and presented favorable outcomes in docking, being a candidate for further studies for its use in the CRC targeted therapy.

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In silico evaluation of potential drugs for the treatment of Colorectal Carcinoma

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