A C19Ti Cage vehicle for the drug delivery of purinethol Anticancer: Computational assessments

Jery, Atef El; Nassar, Maadh Fawzi; Hassan, A.; Saadoon, M.A.; İlhan, Akın; Roy, H.K.; Khedher, Khalid Mohamed

doi:10.1016/j.comptc.2022.113760

Cited by 5 publications

(2 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Many studies done by jnl> researchers have done a great deal of job in lending clarity to the relationship between the magnitudes of a bond label tested against the abovementioned parameters and their implications with regards to the nature of bonding between the atoms under consideration which in this case are those formed between the adsorbent and the adsorbate [54–55] . It is pertinent to note that more often than not, the types of interaction encountered in a typical QTAIM analysis basically range from covalent bonding to partial covalent bonding and non‐covalent bonding with the criteria for desirability being the ability to have an efficient in vivo desorption time especially for a drug delivery system as this hence as equally confirmed by several independent studies, the lesser the covalent nature of the interaction the greater the preference for an efficient drug delivery [56–60] …”

Section: Resultsmentioning

confidence: 99%

“…[54][55] It is pertinent to note that more often than not, the types of interaction encountered in a typical QTAIM analysis basically range from covalent bonding to partial covalent bonding and non-covalent bonding with the criteria for desirability being the ability to have an efficient in vivo desorption time especially for a drug delivery system as this hence as equally confirmed by several independent studies, the lesser the covalent nature of the interaction the greater the preference for an efficient drug delivery. [56][57][58][59][60] The r 2 1(r) and H(r) values show that firstly, the three BCP considered for Acetaminophen_COF tend towards partial covalent interaction, a trend which is equally obvious in Arsenic trioxide_COF, MERCAPTOPURINE_COF and Tioguanine_COF. Secondly, the first bond critical point for Clodronic acid_COF corresponding to the Cl 103 À H 52 is aberrant as it lacks both r 2 1(r) and H(r) (= 0 in both cases).…”

Section: Analysis Of the Quantum Theory Of Atom In Molecules (Qtaim)mentioning

confidence: 99%

See 1 more Smart Citation

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Mohammadi,

Louis,

Benjamin

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

Regardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and drug delivery systems, preferring rather to explore preexisting chemical compound libraries for drug delivery. As such, this study aims to account for the efficacy of covalent organic frameworks (COFs) in the delivery of seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, and Arsenic trioxide. Herein, Gaussian 16 software package is employed for the purpose of optimizing the systems at the DFT/ωB97XD/def2svp level of theory. Substantially, the nature of the inter‐ and intra‐ molecular interactions between the COF and each of the drugs utilized resulted in the re‐adjustment of the molecular orbitals and yielded a distinct set of results for the most reactive and least stable and vice versa as deducible from the magnitudes of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO‐LUMO) gaps. Furthermore, the natural bond orbital (NBO) study indicates that the interacting molecules exhibit similar stability and reactivity, as evidenced by the proximity of their mean stabilization energies. Additionally, the topological analysis revealed that the most positive interaction occurred in Acetaminophen_COF, Clodronic acid_COF, Hydroxyurea_COF, and Tioguanine_COF. Also, the adsorption studies demonstrate that the above‐mentioned drugs have weak interaction kinetics when they interact with the investigated COF. Strong adsorbing contacts were detected in the interactions of Arsenic trioxide, Hydroxyurea, and Tioguanine with the COF in the order Arsenic trioxide_COF < Hydroxyurea_COF < Tiog_COF, with corresponding values of −9.413 kcal/mol, −12.550 kcal/mol, and −17.570 kcal/mol, respectively. Overall, the study hypothesizes that when delivering the various drugs studied through the COF to biological systems, Acetaminophen, Hydroxyurea, Tioguanine, and Mercaptopurine have high reactivity with the COF and would be better adsorbed on it, as well as a longer recovery time of desorption due to their high adsorption on the COF surface.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Analysis Of the Quantum Theory Of Atom In Molecules (Qtaim)mentioning

confidence: 99%

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Mohammadi,

Louis,

Benjamin

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

show abstract

Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug

Cosme Pecho,

Hajali,

Tapia-Silguera

et al. 2023

Computational and Theoretical Chemistry

View full text Add to dashboard Cite

Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers

Saadh,

Mirzaei,

Ghnim

et al. 2024

Computational and Theoretical Chemistry

View full text Add to dashboard Cite

A C19Ti Cage vehicle for the drug delivery of purinethol Anticancer: Computational assessments

Cited by 5 publications

References 65 publications

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Molecular insights into the sensing function of an oxidized graphene flake for the adsorption of Avigan antiviral drug

Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers

Contact Info

Product

Resources

About