MOLECULAR DOCKING OF SELECTED COMPOUNDS FROM CLINACANTHUS NUTANS WITH BCL-2, P53, CASPASE-3 AND CASPASE-8 PROTEINS IN THE APOPTOSIS PATHWAY

Abstract

Clinacanthus nutans has been reported to interact with apoptosis protein in many cancer cells line. Thus, the objective of this study is to determine the interaction between selected compounds of Clinacanthus nutans reported from the literature with targeted proteins from the apoptosis pathway. The C. nutans compounds were selected based on drug-likeness and toxicity predictions using the Swiss ADME predictor and OSIRIS Property Explorer. Apoptosis proteins Bcl-2, p53, caspase-3, and caspase-8 were retrieved from the Research Collaboratory for Structural Bioinformatics Protein Data Bank. The docking site was predicted using the Computed Atlas of Surface Topography of proteins online server. The docking analysis was performed using Auto Dock 4.2. Drug-likeness and toxicity predictions showed that the 18 C. nutans compounds evaluated had no toxicity risk factors. These selected compounds were used to analyse potential molecular docking with targeted apoptosis proteins. í µí»½-sitosterol had high binding affinities with caspase-3, p53 and Bcl-2 proteins and only stigmasterol had high binding affinities with caspase-8. This study showed the potential of compounds from C. nutans to interact with targeted apoptosis proteins. Considering increased number of experimental studies in cancer cell lines, this study can provide an insight prediction towards C. nutans compounds and targeted apoptosis protein in the structure analysis for compounds isolation and protein assays.