Novel biphenylene as cisplatin anticancer drug delivery carrier; insight from theoretical perspective

The delivery of anticancer drugs at target sites is a major challenge. Here we have explored the suitability of biphenylene as a nanocarrier for the anti-cancer drug cisplatin, using density functional theory. Biphenylene can be a promising nanocarrier for the delivery of anticancer drug due to its physical stability, rapid release rate, solubility, and bio-compatibilities compared to other nanocarriers. Cisplatin was placed at different locations of biphenylene and found that the hexa site is the preferred site with adsorption energy of -0.35 eV. The Bader charge and density of states analyses confirms that the surface of biphenylene can absorb cisplatin with a charge transfer from cisplatin to biphenylene. We have verified the aqueous solubility of cisplatin and its dispersion in the human body. Ab initio molecular dynamics have been performed at room temperature to confirm the stability of the drug bound with the nanocarrier. By computing desorption temperature and its pH dependence; we confirm that the drug is released at body temperature in an acidic environment. Moreover the biphenylene exihibited excellent cytotoxicity activity and biological cellular uptake of drug with protein also confirmed through molecular docking. Based on these results, biphenylene can be used as a potential nanocarrier for the cisplatin delivery.