Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects

Al‐Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Mondal, Asmita; Acharjee, Nivedita; Churchill, David G.

doi:10.1016/j.comptc.2022.113811

“…Similar to this, isoniazid isoesters produced from 4-(tri uoromethyl)benzohydrazide maintained their anti-mycobacterial activities [19]. In the present work, we are presenting the SERS and DFT studies EMT on Ag nanoparticles with theoretical modeling of SERS [20][21][22][23].…”

Section: Introductionsupporting

confidence: 55%

TD-DFT, DFT and concentration dependent SERS investigations of a bioactive trifluoromethyl derivative in silver colloids

Al‐Otaibi

¹

,

Mary²,

Mary³

et al. 2023

Preprint

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Various quantities of (E)-4-methoxy-N'-(2-(trifluoromethyl)benzylidene) benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles were studied using SERS and results were compared to the normal Raman spectrum. DFT calculations were used to validate experimental findings. Theoretically, the structures of the EMT and EMT-Ag6 systems were optimized. The UV-Vis spectral analysis’s red shift and lower intensity behaviour shows that EMT has chemisorbed on to Ag nanoparticles. Charge transfer (CT) from Ag to EMT is highlighted by FMO analysis. The CT interaction in EMT and EMT-Ag6 was further verified by MEP and Mulliken charge analyses. The EMT was adsorbed on Ag nanoparticles with tilted orientation and orientation changes with colloidal concentration, according to SERS spectrum analysis.

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“…[46,47] Several theoretical works on the application of sumanene buckybowl in drug delivery were published very recently (2022-2023). [48][49][50] These works were based on the density functional theory (DFT) computations on various models comprising drugs, and sumanene molecule. These systems included 5-fluorouracil (anticancer agent), methimazole (antithyroid agent) and niraparib (anticancer agent) drugs.…”

Section: Prospective Sumanene-based Drug Delivery Systemsmentioning

confidence: 99%

Supramolecular Chemistry of Sumanene

Kasprzak

2024

Angew Chem Int Ed

4

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Sumanene is buckybowl molecule continuously attracting attention of scientific community because of its unique geometrical and physicochemical properties. This minireview systematically summarizes advances and considerations regarding applied supramolecular chemistry of sumanene. This work highlights the major fields in which potential or real applications of sumanene molecule were reported to date, mostly related to the design of sumanene‐containing functional supramolecular materials and architectures, sumanene‐based drug delivery systems, as well as sumanene‐tethered ion‐selective molecular receptors. The assessment of the current status in the field of sumanene’s applied supramolecular chemistry is provided, together with the emphasis on the key‐advances being made. Discussion on those milestones that are still to be achieved within this emerging field is also provided.

show abstract

“…[46,47] Several theoretical works on the application of sumanene buckybowl in drug delivery were published very recently (2022-2023). [48][49][50] These works were based on the density functional theory (DFT) computations on various models comprising drugs, and sumanene molecule. These systems included 5-fluorouracil (anticancer agent), methimazole (antithyroid agent) and niraparib (anticancer agent) drugs.…”

Section: Prospective Sumanene-based Drug Delivery Systemsmentioning

confidence: 99%

Supramolecular Chemistry of Sumanene

Kasprzak

2024

Angewandte Chemie

0

View full text Add to dashboard Cite

Sumanene is buckybowl molecule continuously attracting attention of scientific community because of its unique geometrical and physicochemical properties. This minireview systematically summarizes advances and considerations regarding applied supramolecular chemistry of sumanene. This work highlights the major fields in which potential or real applications of sumanene molecule were reported to date, mostly related to the design of sumanene‐containing functional supramolecular materials and architectures, sumanene‐based drug delivery systems, as well as sumanene‐tethered ion‐selective molecular receptors. The assessment of the current status in the field of sumanene’s applied supramolecular chemistry is provided, together with the emphasis on the key‐advances being made. Discussion on those milestones that are still to be achieved within this emerging field is also provided.

show abstract

Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects

Cited by 20 publications

References 54 publications

TD-DFT, DFT and concentration dependent SERS investigations of a bioactive trifluoromethyl derivative in silver colloids

TD-DFT, DFT and concentration dependent SERS investigations of a bioactive trifluoromethyl derivative in silver colloids

Supramolecular Chemistry of Sumanene

Supramolecular Chemistry of Sumanene

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