Experimental and theoretical approach on green synthesized zinc oxide nanoparticles from combined leaf extracts of Catharanthus roseus and Morinda Citrifolia for invitro anti-cancer studies

Abstract

Recently, the development of green synthesized nanoparticles with anticancer studies has been an emerging field in the pharmaceutical industry. Herein reported the synthesis of zinc oxide nanoparticles from combined leaf extracts ofCatharanthus roseus (CR) andMorinda Citrifolia(MC) and its interaction pattern with target cancer protein-synthesizing DNA fragments. Previously reported structures of 9 biologically activated phytoconstituents ofCatharanthus roseusandMorinda Citrifolia were collected and blended with Zinc oxide and to identify the best stable complex using the χ value and Emix value with the help of the material studio software. Also, the adsorption location of the zinc atom on the position of the phytoconstituents was analysed to confirm the capping phytoconstituents. Finally, the best stable complex was docked with a human parallel stranded 7-mer g-quadruplex complex to know the inhibition ability. The obtained algorithm results indicated that the biophore Quercetin-3-O-alpha-L-rhamnopyranoside capping on the zinc ion well through the π – cationic and metal acceptor interaction with lowest Emix value and χ value of 12.04616and 20.34180 respectively. The docking results of this complex with 6KN4 DNA formed multiple interactions such as rhamnopyranoside ring with guanine nucleotide base and chromene ring hydrophobic interaction through the zinc ion compared to the standard drug. The docking energy of the system after analysis was found to be −128.997 kcal/mol and this indicates that the zinc capped Quercetin-3-O-alpha-L-rhamnopyranoside the complex will inhibit the 6KN4 irreversibly compare to standard Doxorubicin. To confirm the computational analysis, green synthesized Zinc Oxide nanoparticles were also subjected to invitro anticancer studies against MCF −7 cell lines. The results from experimental and theoretical calculations give an insight into the development of an efficient eco-friendly nanocarrier for drug delivery systems.