Computational screening of anticancer drugs targeting miRNA155 synthesis in breast cancer

Srivastava, Saumya ; Pandey, Anjana

Abstract

miRNAs have been identified to play a crucial role in carcinogenesis through their binding to various regulatory proteins. One such causative molecule identified as miRNA155, which when overexpressed is responsible for carcinogenesis and also leads to telomere fragility. miRNA155 levels in the blood are used for early screening of cancer. Several anticancer drugs such as doxorubicin have been identified, which act by binding to DNA and DNA binding enzymes to check their expression levels. In this study doxorubicin and its similar compounds were used to analyze their binding with miR155 DNA for inhibition of miRNA155 synthesis and their binding energies were calculated. Based on the docking, ADME, and toxicity results Morpholinyl Doxorubicin was used for molecular dynamics studies and was identified as a potential drug candidate.

Keyword(s)

ADME; Anticancer drugs; Chemotherapeutic drugs; Doxorubicin; Molecular dynamics; Toxicity prediction

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