Computational study of a cardiovascular polypill: Si-doped (10,0) SWCNT- captopril-aspirin

G. DODERO; E. NOSEDA GRAU; G. ROMAN; A. DIAZ COMPAÑY; S. SIMONETTI

Milan

Congreso; 30th Condensed Matter Division - CMD30. FisMat 2023; 2023

The population aged combined with poor eating habits, obesity, and hypertension is an increasingly important factor to the developing widespread cardiovascular disease that is one of the leading causes of death worldwide. In these environments, patients receive long-term and complex pharmacological treatment resulting in an alarmingly low rate of medication adherence. Therefore, it is essential that effective strategies will develop through an optimum polypill design. Polypill describes a fixed-dose combination capsule that contains several components designed to reduce several risk factors simultaneously.Since the 21st century start, carbon nanotubes (CNTs) have been introduced in medicine as drug delivery carriers in therapeutics. Grateful to their high surface area and chemical stability, CNTs are able to adsorb a wide variety of pharmacological molecules. Surface functionalization or doping of CNTs is required, getting better biocompatibility and low toxicity for their medical applications.Captopril is a member of a class of drugs called angiotensin converting enzyme (ACE) inhibitors. ACE inhibitors are used for treating high blood pressure, heart failure, preventing kidney failure due to diabetes. Captopril is used alone or in combination with other drugs for the treatment. Several works show that combined treatment with a polypill plus aspirin led to a lower incidence of cardiovascular events. The combination of captopril and aspirin drugs in CNT carrier could optimize drug dispense reducing the complexity of the treatment of cardiovascular disease.Despite the notable advantages of experimental researches, the application of computational methods has been increasingly extended complementing the empirical methods, since they are lesser expensive and lesser time consuming. In this work, the co-adsorption of captopril and aspirin drugs on a silicon-doped (10,0) SWCNT is investigated at the level of the Functional Density Theory (DFT) using the Vienna Ab initio Simulation Package (VASP). By Si doping, the energy gap decreases that indicates an increase in the reactivity of pristine (10,0) SWCNT. The optimization of different structures indicates that captopril drug is stronger adsorbed than aspirin. According, the energy values show a noticeable increase in the stability of aspirin after captopril adsorption. The physical nature of the aspirin adsorption represents an advantage for easy desorption of the molecule, while the stronger adsorption energy of captopril predicts a controlled desorption of the drug without any structural variation. These results confirmed that the chemical modification of (10,0) SWCNT using silicon could be an effective potential carrier for the simultaneously controlled delivery of both drugs.