A systematic computational DFT study for the phosphorus based drug-carrier mechanism for heparin a life-saving anticoagulant for cardiovascular diseases

Abstract Cardiovascular diseases (CVDs) are the major cause of global morbidity and mortality, representing a substantial burden on global healthcare. Thrombotic events serve as major determinants of patient outcomes. Heparin, an anticoagulant drug, is crucial in treating thrombotic disorders. Its clinical utility is limited due to the challenges related to targeted delivery. In this study, we employed computational material modeling techniques using DFT calculations to investigate the potential of black phosphorus as drug carrier for heparin drug delivery. Thermodynamic favorability of interaction between drug and carrier is investigated by adsorption energies calculations. Molecular orbital analysis reveals the electron transfer process and potential reactivity of drug, carrier and their complexes, important for understanding the drug delivery mechanism. The properties such as chemical potential, chemical hardness, chemical softness and global electrophilicity index are computed to study the stability of drug delivery complexes. Weak intermolecular interactions between heparin and black phosphorus are highlighted by non-covalent interaction (NCI) analysis. UV-vis analysis was employed to generate UV-vis spectra of drug delivery complexes. These spectra reveal the potential photochemical properties of complexes, crucial for triggering drug delivery mechanism. This study presents the valuable insights into the therapeutic potential of black phosphorus as drug carrier for heparin drug delivery to treat cardiovascular diseases such as thrombotic events.