Abstract
The adsorption process of sulfasalazine (SSZ), curcumin (CUR), and naproxen (NPX) on the outer surfaces of pure and Ca-decorated C20 fullerenes were evaluated in solvent (water) environment by CAM-B3LYP functional. Our calculation illustrates that CUR/Ca-C20 complex had a strong binding energy via covalent interaction, whilst SSZ//Ca-C20 and NPX//Ca-C20 complexes illustrates a weak binding energy via electrostatic interaction. Inhibition of proinflammatory cytokines like cyclooxygenase-2 (COX-2), tumor necrosis factor alpha (TNF-α) and interleukin-1β (IL-1β) are effective targets to reduce cardiovascular risk in rheumatoid arthritis disease. We assessed the inhibitory activities of sulfasalazine, curcumin, and naproxen-functionalized Ca-decorated C20 fullerenes in comparison with the pure sulfasalazine, curcumin, and naproxen against COX-2, TNF-α, and IL-1β using molecular docking. Analysis of molecular docking represents that the interaction of SSZ, CUR, and NPX with Ca-decorated C20 fullerenes can improve the inhibition of proinflammatory cytokines in comparison with the pure drugs.
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