TAILIEUCHUNG - In silico docking analysis of bioactive compounds from Stoechoespermum Marginatum against colorectal cancer
Colorectal cancer is one of the most commonly diagnosed malignancies are mainly initiated by the mutations in the wnt signalling proteins, viz., Adenomatous polyposis coli (APC), β-Catenin and glycogen synthase kinase 3 β (GSK-3 β). The present study focuses on molecular docking analysis of bioactive molecules isolated from Stoechospermum marginatum against wnt signalling proteins. Twelve bioactive molecules from S. marginatum were evaluated for their potential to interact with wnt signalling proteins. The biomolecules were screened for their in silico ADMET properties. The results revealed that compound 7 (5(R), 15, 18(R/S), 19-tetrahydroxy spata 13,16-diene) and compound 8 (19-acetoxy, 5(R), 15, 16-trihydroxy spata 13, 17-diene) had good interaction with βcatenin , APC and GSK3 β proteins and were found to possess required ADMET criteria with good aqueous solubility, low BBB permeability, low plasma protein binding, nonhepatotoxic, non-mutagenic and lack of CYP2D6 inhibition. From the results of the study, compound 7 [5(R), 15, 18(R/S), 19-tetrahydroxy spata 13, 16-diene] and compound 8 [19- acetoxy, 5(R), 15, 16-trihydroxy spata 13, 17-diene] would be a promising lead candidate for further research and development of drugs against colorectal cancer. | In silico docking analysis of bioactive compounds from Stoechoespermum Marginatum against colorectal cancer
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