Novel 2-D phosphorene-based drug delivery system for anti-HIV zidovudine drug to enhance the therapeutic effects: A first-principles based study

Abstract

The development of nanoparticle-based drug delivery systems (DDS) has become a deemed approach to obtain the desired therapeutic effects. Herein, we present 2-dimensional phosphorene-based DDS for the zidovudine (AZT) drug to obtain chemical stability, biodegradability, biocompatibility, and enhanced bioavailability. First-principles-based protocols suggest that AZT prefers to interact with phosphorene via P--H interaction in the gas phase, with an ideal adsorption energy of −0.20 eV (BSSE corrected −0.17 eV) and −2.112 eV (BSSE corrected −1.68 eV). Our results show that the AZT@phosphorene complex manifests excellent solubility in aqueous medium. Effective and robust AZT-drug off-loading is expected at the biochemically active site as indicated by weak van der Waals interaction with the phosphorene carrier. The electron localization function (ELF) and the natural bonding orbital (NBO) analysis were used to investigate the charge transfer mechanism of the complex. The electron density of phosphorene varies significantly following complex formation indicating new molecular orbitals formation and electron transfer with minimal energy. The photoinduced electron transfer analysis explains quenching at randomly selected excited states. Our results imply a significant fluorescence detection procedure which is highly beneficial for the systematic distribution of AZT medicine to the targeted biologically activated site. Overall, our first-principles-based investigation protocols suggest that phosphorene could potentially be employed as an efficient anti-HIV AZT-drug carrier to improve therapeutic effects.