Anti-cancer Activity of New Phosphoramide-functionalized Graphene Oxides: An Experimental and Theoretical Evaluation

Abstract

Background: graphene oxide (GO)-based systems are among the drug delivery systems and have drawn a lot of interest in the field of medicine. Methods: In this work, two novel phosphoramides with the formulas of (NHCHCH2C(CH3)2NHC(CH3)2CH2P(S)(OEt)2 (L1) and (NHCHCH2C(CH3)2NHC(CH3)2CH2P (O) (NHC6H5) (OC5H6) (L2) were synthesized and characterized by spectroscopic methods. Then, graphene oxide (GO) was functionalized by L1 and L2. FT-IR, XRD, FE- SEM/ MAP, and Zeta potential analyses were applied to confirm the synthesis of phosphoramide-functionalized graphene oxides (GO-L1 and GO-L2). Cytotoxicity of synthesized compounds was evaluated against breast cancer cell line (SK-BR-3) using MTT assay. Moreover, the flow cytometry assay was performed to evaluate the cell death mechanisms. Results: The results showed that GO-L1 and GO-L2 had more inhibitory effect against cancer cells than that of L1 and L2, and GO-L2 showed the highest cytotoxicity with IC50 value of 38.13 µg/ml. The Quantum calculations were employed to optimize structures. HOMO and LUMO energy values, and physical adsorption of synthesized compounds were obtained by the DMol3 module in Material studio 2017. The docking studies were used to investigate the binding of L1, L2, GO-L1, and GO-L2 to DNA polymerase IIα. Conclusion: Anticancer activity of phosphoramide compounds was increased after attachment on GO surface and the docking studies' results were in good accordance with the experimental cytotoxicity results.

Elucidating anticancer drugs release from UiO-66 as a carrier through the computational approaches

“…8–10. 82–85 The adsorption energy values ( E ad ) of TMZ, Ald and 5-FU on UiO-66 in gaseous state were about −84.587, −70.408 and −29.476 kcal mol −1 , respectively. All drugs were interacted on UiO-66 by forming hydrogen bond including –NH 2 and –NH.…”

“…8-10. [82][83][84][85] The adsorption energy values (E ad ) of TMZ, Ald To obtain the energy of drugs on UiO-66, compounds were optimized using Dmol 3 module as represented in Fig. 11.…”

1,2,4,5-Benzene Tetracarboxylic Acid-Doped Polyaniline/Protonated Carbon Nitride Nanostructures for Cr(VI) Adsorption in Water

“…The DFT-D method, employing the Perdew–Burke–Ernzerhof (PBE) functional within the framework of generalized gradient approximation (GGA), was utilized for optimization of all molecules to obtain arrangement between atoms in molecules space through the Materials Studio DMol 3 module. , Then, MC simulations were conducted to unveil energy and uptake mechanism of H 4 BTC on pC 3 N 4 , PANI on H 4 BTC/pC 3 N 4 , and Cr­(VI) ions on H 4 BTC-PANI/pC 3 N 4 surfaces . These calculations were carried out using the simulated annealing and the adsorption locator module in Material Studio 2017.…”