Predicting adsorption behavior and anti-inflammatory activity of naproxen interacting with pure boron nitride and boron phosphide fullerene-like cages

Investigating the X-aminopyridine (X = 2 and 3) molecules sensing by Al12N12 and B12N12 fullerene-like nanocages: DFT, QTAIM, RDG and TD-DFT insights

“…DFT computations were performed using the Gaussian 09 software (Frisch et al, 2009), to study the adsorption of X-AP (X = 2 and 3) on the external surface of B 12 N 12 and Al 12 N 12 FLNs using the M06-2X hybrid functional at the 6-311G(d,p) basis set level of theory. Indeed, the reliability of this level of theory has been proven in previous similar works (Cao et al, 2021;Ndjopme et al, 2022;Padash et al, 2018). Moreover, M06-2X functional is a non-local functional with double amount of non-local exchange part (2X) which is suitable for the investigation of non-covalent interactions (Dastani et al, 2021).…”

Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

“…It is worth noting that the data in Table 1 show that our calculation results are almost consistent with those reported in ref. 69–74…”

“…It is worth noting that the data in Table 1 show that our calculation results are almost consistent with those reported in ref. [69][70][71][72][73][74] The ESP and FMO analyses can qualitatively and quantitatively characterize electrophilic and nucleophilic reaction regions in 5F and MB11N12 nanocages. The ESP analysis is mainly to show the value of the electrostatic potential on the surface of drugs in different colors, and the more positive (negative) the electrostatic potential, the more likely the nucleophilic (electrophilic) reaction will occur.…”

Boron Applications in Prevention, Diagnosis and Therapy for High Global Burden Diseases

“…Examples include on the synthesis of new non-steroidal anti-inflammatory drugs (NSAIDs); Abeysinghe et al reported multi-functional bora-ibuprofen derivatives [18], but there have also been reports of BCC analogues to acetaminophen which can modulate pain. Other research groups have reported BCCs as controlled-release platforms for NSAIDs [19,20].…”