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Molecular docking evaluation of celecoxib on the boron nitride nanostructures for alleviation of cardiovascular risk and inflammatory
(Elsevier, 2021-10-29)
Celecoxib (CXB) is a nonsteroidal anti-inflammatory drug (NSAID) that can be used to treat rheumatoid arthritis and ischemic heart disease. In this research, density functional theory (DFT) and molecular docking simulations ...
Improved anti-inflammatory and anticancer properties of celecoxib loaded zinc oxide and magnesium oxide nanoclusters: A molecular docking and density functional theory simulation
(Elsevier, 2021-11-15)
Present study offers great prospects for the adsorption of anti-inflammatory celecoxib molecule (CXB) over the surface of zinc oxide (Zn12O12) and magnesium oxide (Mg12O12) nanoclusters in several environments by performing ...
Synthesis of multi-organo-functionalized fibrous silica KCC-1 for highly efficient adsorption of acid fuchsine and acid orange II from aqueous solution
(Springer Nature, 2021-02-01)
Multi-functionalized fibrous silica KCC-1 (MF-KCC-1) bearing amine, tetrasulfide, and thiol groups was synthesized via a post-functionalization method and fully characterized by several methods such as FTIR, FESEM, ...
Improvement of anti-inflammatory and anticancer activities of poly(lactic-co-glycolic acid)-sulfasalazine microparticle via density functional theory, molecular docking and ADMET analysis
(Elsevier, 2021-10-05)
In the present study, we assessed improvement of anti-inflammatory activity and drug delivery of sulfasalazine (SSZ) by the poly(lactic-co-glycolic acid), (PLGA), in H2O and dichloromethane (DCM) environments via density ...
Adsorption of thallium from wastewater using disparate nano-based materials: A systematic review
(Elsevier, 2021-08-16)
Development of promising technologies to remove thallium as a highly poisonous contaminant is of great attention to guarantee the sustainable supplement of safe potable water and human well-being all around the world. ...
A novel and facile green synthesis method to prepare LDH/MOF nanocomposite for removal of Cd(II) and Pb(II)
(Springer Nature, 2021-01-15)
To date, many nanoadsorbents have been developed and used to eliminate heavy metal contamination, however, one of the challenges ahead is the preparation of adsorbents from processes in which toxic organic solvents are ...
Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study
(Elsevier, 2021-05-18)
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 ...
Novel bimodal micro-mesoporous Ni50Co50-LDH/ UiO-66-NH2 nanocomposite for Tl(I) adsorption
(Elsevier, 2021-02-10)
Ni50Co50-layered double hydroxide/UiO-66-NH2 metal–organic framework nanocomposite (Ni50Co50-LDH/UiO-66-NH2 NC) was synthesized through a facile ultrasonic-assisted hydrothermal method. UiO-66-NH2 MOF nanocrystals were in ...
Highly Active Cellulose-Supported Poly(hydroxamic acid)–Cu(II) Complex for Ullmann Etherification
(American Chemical Society, 2021-03-05)
Highly active natural pandanus-extracted cellulose-supported poly(hydroxamic acid)-Cu(II) complex 4 was synthesized. The surface of pandanus cellulose was modified through graft copolymerization using purified methyl ...
Extraction of penicillin G from aqueous solution using a membrane contactor: Numerical investigation
(Elsevier, 2021-05-23)
In the current study, the treatment of pharmaceutical wastewater containing penicillin G treatment using a hollow fibre membrane contactor was investigated. A mathematical model based on the finite element method was ...