Surface adsorption of Crizotinib on carbon and boron nitride nanotubes as Anti-Cancer drug Carriers: COSMO-RS and DFT molecular insights

Bououden, Walid; Benguerba, Yacine; Darwish, Ahmad S.; Attoui, Ayoub; Lemaoui, Tarek; Balsamo, Marco; Erto, Alessandro; AlNashef, Inas M.

doi:10.1016/j.molliq.2021.116666

Cited by 41 publications

(22 citation statements)

References 61 publications

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“…simultaneous inspection of  2 ρ and HBCP could be used to identify the types of interactions. Negative  2 ρ and HBCP values refer to the strong covalent bond interaction, whereas positive  2 ρ and HBCP values denote the weak covalent interactions, and positive  2 ρ >0 and negative H<0) demonstrate the presence of partially covalent bond [39,69]. In other words, the |V/G| relation is a trusty parameter to categorize the molecular interactions.…”

Section: Atom In Molecule Methodsmentioning

confidence: 99%

“…However, in the case of BNNT, the HOMO is placed at the edge of tube, and created majorly by N atoms that are linked to terminated H atoms. In other words, the LUMO is found at the N-B pair through the main axis [39]. The charge transmission from the HOMO to LUMO in the compounds is remarkably due to the relationship of pi-bonds of aromatic rings, lone pairs of the oxygen atoms, and C7=C8 bond between two aromatic rings.…”

Section: Electronic Propertiesmentioning

confidence: 95%

“…Recently, BNNTs are utilized for encapsulation of several compounds like metal nanoparticles, DNA and RNA oligonucleotides, peptides, and anticancer drugs [16]. The reasons for this application of BNNTs, are the capability of BNNTs to interact with chemical functionalities and to attach to proteins and cells, which makes them promising candidates for encapsulation purposes [39][40][41]. Dehaghani and co-workers reported the encapsulation of the anti-cancer drug (5-FU) inside both BNNT (8,8) and CNT, followed by calculation of the numbers of drugs that can be encapsulated in the BNNT cavity through molecular dynamics (MD) simulation.…”

Section: Introductionmentioning

confidence: 99%

“…Regardless of the high potential of BNNTs as drug delivery transporters, there are rare data on the interaction mechanisms between BNNT-drug as well as energy studies that provide us invaluable information for the optimization of the performance of whole drug delivery configuration [39]. However, an investigation of the detailed interaction between the two components consisting of the BNNT-drug via molecular-scale methods could be very helpful for future design of drug delivery systems based on BNNT carriers.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Hosseinzadeh

Masoudi

Masnabadi

et al. 2022

Mater. Res. Express

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In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8-12) were investigated. All Density Functional Theory (DFT) calculations were performed in a gas phase. So, this research focuses on intermolecular hydrogen bonding, van der Waals and steric interactions between active sites of the BNNT and DES by quantum theory of atom in molecule (QTAIM) theory. QTAIM and non-covalent interaction index (NCI) analyses showed the interactions between the DES drug and the BNNT nanotube. The HOMO-LUMO orbitals, Density of States (DOS) plots, and reduced density gradient (RDG) analyses were carried out to determine the effect of DES adsorption into the nanotube. Furthermore, the effect of the abovementioned interactions between the DES and BNNT (8,8-12) on the electronic characteristics, and natural charges have also been estimated. Based on the results, the thermodynamic parameters of BNNT (8,8-12)/DES are in very close agreement with the NCI analysis and showed that the BNNT (8,8-12) adsorb DES via a physisorption process rather than chemical one and the sorption procedure was exothermic in benign and thermodynamically favorable. Therefore, the use of BNNT (8,8-12) as a carrier for DES drug has been confirmed theoretically.

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Section: Atom In Molecule Methodsmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Hosseinzadeh

Masoudi

Masnabadi

et al. 2022

Mater. Res. Express

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“…ADF soware 19,20 was used to calculate AIM. For molecular structure optimization, the DFT-B3LYP was utilized using the def-TZVP basis set.…”

Section: Scanning Electron Microscopy (Sem)mentioning

confidence: 99%

Corrosion protection performance of silicon-based coatings on carbon steel in NaCl solution: a theoretical and experimental assessment of the effect of plasma-enhanced chemical vapor deposition pretreatment

et al. 2022

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In Vitro and In Silico Studies on Benzimidazole‐Based Compounds

Bouchekioua,

Akkoc,

Menacer

2024

ChemistrySelect

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Colon cancer remains a significant health concern, necessitating the synthesis of novel therapeutic agents. Benzimidazole derivatives have shown promising anticancer potential. In this study, two benzimidazole derivatives were synthesized, and their antiproliferative activities were investigated in vitro against the human colon colorectal cancer cell line and the human normal lung fibroblast cell line. The cell viability revealed that molecule 3 had high antiproliferative activity and inhibited the growth of DLD‐1 cells for 48 h. Furthermore, molecule 3 was found to have more selectivity against the human normal cell line. Computational calculations were performed to predict the molecular properties of molecules using the B3LYP/6‐311++(2d,2p) density functional theory level. The quantum theory of atoms in molecules (QTAIM) and energy decomposition analysis (EDA) were utilized to investigate the nature of the interatomic bonding existing among the studied molecules. The ultraviolet‐visible (UV–vis) results for molecules were calculated using time‐dependent density‐functional theory (TD‐DFT). The chemical reactivity and molecular stability were also investigated by DFT computational analysis. The molecular docking and dynamics simulations were conducted, and their results reveal their concordance with the experimental results. Molecule 3 has better anti‐cancer activity against colon cancer targets (PDB ID: 2HQ6) compared to molecule 2.

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Surface adsorption of Crizotinib on carbon and boron nitride nanotubes as Anti-Cancer drug Carriers: COSMO-RS and DFT molecular insights

Cited by 41 publications

References 61 publications

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Corrosion protection performance of silicon-based coatings on carbon steel in NaCl solution: a theoretical and experimental assessment of the effect of plasma-enhanced chemical vapor deposition pretreatment

In Vitro and In Silico Studies on Benzimidazole‐Based Compounds

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