Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug

• Published in: Computational and theoretical chemistry 2023-06, Vol.1224, p.114107, Article 114107
• Main Authors: Nauman Zahid, Muhammad, Asif, Misbah, Sajid, Hasnain, Kosar, Naveen, Akbar Shahid, Muhammad, Allangawi, Abdulrahman, Ayub, Khurshid, Azeem, Muhammad, Mahmood, Tariq
• Format: Article
• Language: English
• Subjects: B3O3; DFT; Foscarnet; NCI; QTAIM
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114107

[Display omitted] •The drug carrier ability of B3O3 toward Foscarnet is investigated via DFT.•The interaction is characterized by the geometric, energetic, electronic, and optical analyses.•Widely accepted ωB97XD/6-31+G(d,p) method of DFT is adopted for geometric analysis whereas for electronic properties B3LYP/6-31+G (d,p) method is used.•NCI and QTAIM analyses confirmed the nature of interactions. In this study, B3O3 quantum dot is investigated via density functional theory (DFT) calculations as an antiviral drug carrier toward Foscarnet. Geometric analysis is carried out to find stable orientations of interaction between Foscarnet drug and the B3O3 quantum dot. As a result, three stable orientations are proposed. The Eint of the most stable orientation is –32.63 kcal/mol whereas the BSSE corrected energy is −26.98 kcal/mol. Noncovalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses are employed to understand the nature and the type of interactions taking place between drug and the B3O3 quantum dot. Their results indicated the presence of hydrogen bonding in the most stable complex (orientation A). The HOMO-LUMO analysis is performed to study the electronic properties of the interacting moieties. The lowest Egap is observed in case of orientation A. The value of dipole moments and chemical descriptors showed the significant activity of B3O3 quantum dot toward Foscarnet drug molecule. The overall findings from this study suggest the B3O3 quantum dot as a potential drug carrier system for antiviral drugs.