In Silico Studies On Colon Cancer Against Hexadecane, Hexadecanoic Acid Methyl Ester And Quinoline, 1,2-Dihydro-2,2,4-Trimethyl Compounds From Brown Seaweed

Abstract

The main objective of this was to evaluate the potential drug for treating colon cancer and compound must be extracted from natural source especially in seaweed. The above mentioned compounds taken from GC-MS studies of Dictyotabartayresiana. There are more number of compounds present in GC-MS analysis but hexadecane, hexadecanoic acid methyl ester and quinoline, 1,2-dihydro-2,2,4-trimethyl compounds have shown best acivities compared to others that proven in previous research. NIST and SDBS databases are helps to draw the compound structure, name, fragments, molecular weight, chemical formula, hydrogen bond donor and acceptor count. The protein were obtained from PDB (Research Collaboratory for Structural Bioinformatics, Protein Data Bank) which is repository for 3D structural data of large biological macromolecules. Auto Dock tools was utilized to generate grids, calculate dock score and evaluate the conformers of activators bound in the active site of protein as targets. The compound hexadecanoic acid methyl ester (C17 H34 O2) has the binding affinity of -6.60 kcal/mol that similar to results obtained from Quinoline, 1,2-dihydro-2,2,4-trimethyl- (C12 H15N) and Hexadecane (C16H34) shows the binding affinity of -6.20 kcal/mol which greater than standard drug 5-fluorouracil (C4H3FN2O2). In present study technically proven the anticancer property of Dictyotabartayresiana. To conclude, these resulting compounds are might be an alternate to synthetic anticancer drugs available in the market.