Alkaline-earth metal ion-modified black phosphorene nanoplatforms for anticancer drug delivery and phototherapy

Title : Alkaline-earth metal ion-modified black phosphorene nanoplatforms for anticancer drug delivery and phototherapy

Abstract:

Alkaline-earth-metal functionalization (Mg²⁺ and Ca²⁺) enhances the drug loading capacity and photothermal performance of black phosphorene (BP) for cancer theranostics. Density Functional Theory and TD-DFT analyses show that metal coordination significantly strengthens adsorption of the anticancer drug FTCB through dominant electrostatic metal-oxygen interactions supported by dispersion forces. Electronic structure calculations reveal bandgap narrowing and increased charge-transfer character upon drug loading, particularly in Mg²⁺-modified systems. Optical results demonstrate pronounced redshifts into the NIR-II region, indicating improved suitability for photothermal therapy. Thermodynamic and kinetic analyses further indicate metal-dependent release behavior, with Mg²⁺ promoting stable retention and Ca²⁺ enabling faster thermally assisted release. Additionally, acidic conditions weaken metal–oxygen coordination, supporting pH-responsive drug release. Overall, alkaline-earth-metal functionalization provides a tunable strategy to improve both drug anchoring and optical performance of phosphorene-based nanocarriers. 

Keywords: Black Phosphorene, Alkaline-Earth Metal Ions; Drug Delivery; Cancer Theranostics; pH-Responsive Release; NIR Photothermal Therapy.

Biography:

Homer Nogue holds a Bachelor’s and Master’s degree in Inorganic Chemistry, with specialization in Physical and Theoretical Chemistry, from the University of Dschang, Cameroon. He is currently a PhD candidate at the College of Physical Sciences and Engineering, Mohammed VI Polytechnic University (UM6P), Morocco. His research focuses on the computational design of advanced nanomaterials, particularly alkaline-earth metal-functionalized black phosphorene for anticancer drug delivery and phototherapy. He is an employ state-of-the-art methods, including density functional theory (DFT) and molecular dynamics (MD), to investigate adsorption mechanisms, stability, and therapeutic performance.