Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study

Autor: Yan Cao, Afrasyab Khan, Hanzaleh Balakheyli, Andrew Ng Kay Lup, Mohammad Ramezani Taghartapeh, Hassan Mirzaei, Seyed Reza Khandoozi, Alireza Soltani, Mehrdad Aghaei, Fatemeh Heidari, Shaheen M. Sarkar, Ahmad B. Albadarin

Publikováno v: Arabian Journal of Chemistry, Vol 14, Iss 7, Pp 103200- (2021)

The adsorption of penicillamine (PCA) on pure B12N12 and B12CaN12 nanocages in aqueous and chloroform solvents has been evaluated using density functional theory (DFT) calculations. The interaction of PCA on B12N12 nanocages is chemisorption through

Externí odkaz: https://doaj.org/article/0ec4043dee024768b510d53ec7f50ba3

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Autor: Alireza Soltani, Ahmad Sousaraei, Mehdi Mirarab, Hanzaleh Balakheyli

Publikováno v: Journal of Saudi Chemical Society, Vol 21, Iss 3, Pp 270-276 (2017)

Density functional theory (DFT) calculations are used to study the influence of cyanogen chloride (CNCl) adsorption over the geometrical and electronic properties of single-walled (5, 0), (8, 0), and (10, 0) AlN nanotubes as an adsorbent for adsorbat

Externí odkaz: https://doaj.org/article/7370ffd79a7c4b009b36befc2fcd5fd0

Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study

Autor: Ahmad B. Albadarin, Mohammad Ramezani Taghartapeh, Hanzaleh Balakheyli, Alireza Soltani, Hassan Mirzaei, Fatemeh Heidari, Mehrdad Aghaei, Seyed Reza Khandoozi, Andrew Ng Kay Lup, Shaheen M. Sarkar, Yan Cao, Afrasyab Khan

Publikováno v: Arabian Journal of Chemistry, Vol 14, Iss 7, Pp 103200-(2021)

The adsorption of penicillamine (PCA) on pure B12N12 and B12CaN12 nanocages in aqueous and chloroform solvents has been evaluated using density functional theory (DFT) calculations. The interaction of PCA on B12N12 nanocages is chemisorption through

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e7c7891706f486de902fd35f6ee2217
http://www.sciencedirect.com/science/article/pii/S187853522100215X

Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study

Autor: Fatemeh Heidari, Zivar Azmoodeh, Mehrdad Aghaei, Alireza Soltani, Hanzaleh Balakheyli, Nafiseh Abdolahi

Publikováno v: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 204:348-353

In this study, we evaluated the effect of the Celecoxib (CXB) adsorption on the electronic and optical properties of B12N12 fullerene by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8acce86987511c61a1f7148675c69325
https://doi.org/10.1016/j.saa.2018.06.077

Spectroscopic, density functional theory, cytotoxicity and antioxidant activities of sulfasalazine and naproxen drugs combination

Autor: Marco Cordani, Afrasyab Khan, Ahmad B. Albadarin, Mehrdad Aghaei, Nafiseh Abdolahi, Alireza Soltani, Hanzaleh Balakheyli, Yan Cao, Vahid Erfani-Moghadam, Andrew Ng Kay Lup, Mohsen Khalili, Samaneh Tavassoli

Publikováno v: Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
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Arabian Journal of Chemistry, Vol 14, Iss 6, Pp 103190-(2021)

In this study, we reported preparation and characterization of a new nano product consisting of the combination of two anti-inflammatory drugs: naproxen and sulfasalazine (Sulfoxen) where both are currently used for the treatment of inflammatory diso

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05f752b7dfc1d7f6e66e60ae63bba762
https://doi.org/10.1016/j.arabjc.2021.103190