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 sources, especially in seaweed. The above-mentioned compounds are taken from GC-MS studies of Dictyotabartayresiana. There is 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 activities compared to others that proven in previous research. NIST and SDBS databases are helping 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 Bioinformat-ics, Protein Data Bank), which is a repository for 3D structural data of large biological macromolecules. Auto Dock tools were 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 H15 N) and Hexade-cane (C16 H34) shows the binding affinity of-6.20 kcal/mol which greater than standard drug 5-fluorouracil (C4 H3 FN2 O2). In the present study, technically proven the anticancer property of Dictyotabartayresiana. To conclude, these resulting compounds might be an alternative to synthetic anticancer drugs available in the market.