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• Design strategy for synthesis of 1,3,5 tri substituted triazine derivatives. • Synthesis and characterization of 1,3,5 tri substituted triazine derivatives using NMR, IR, HR-MS and HPLC methods. • NRU cytotoxicity assays. • Binding mode determination in dynamic state using molecular dynamics simulations. • SAR generation for synthesized derivatives. Morpholine substituted 1,3,5-triazines have been recently recognized as potent inhibitors of PI3K-mTOR kinase signalling pathway. In this paper, we have performed synthesis and in vitro anti-cancer activity of trisubstituted 1,3,5-triazine derivatives against the A549 (Lung cancer) and MCF-7 (Breast cancer) cell lines. All synthesized analogs showed good inhibitory activity against both cell lines. Out of ten compounds, only two compounds, benzyl-4-(4-(4-(4-fluorophenyl)piperazin-1-yl)-6-morpholino-1,3,5-triazin-2-yl)piperazine-1-carboxylate (Compound 6b), shows 9.61 µM anticancer activity against A549 cell line and 22.68 µM activity against MCF-7 cell lines. Similarly, benzyl-4-(4-morpholino-6-thiomorpholino-1,3,5-triazin-2-yl)piperazine-1-carboxylate (Compound 6c) shows 39.70 µM anticancer activity against A549 cell line and 12.88 µM activity against MCF-7 cell lines. It shows that compound 6b is a potent inhibitor for A549 lung cancer cell line, and compound 6c shows excellent inhibitory activity for MCF-7 breast cancer cell line (9.16 µM and 12.88 µM, respectively). Both compounds (Compound 6b and Compound 6c) did not show toxicity to the non-cancerous HaCaT (Immortalized human keratinocytes) cells. Additionally, molecular descriptors of all synthesized compounds (6a-j) were calculated. After in vitro studies, the potent compounds 6b and 6c were validated using molecular docking and dynamics simulation studies and informed their binding affinities and conformational stability in the binding cavity. Structure-based drug design approach was followed for designing compounds based on potential ligand-receptor interaction. The result shows that triazine analogs serve as lead structures for generating new anti-cancer drugs. [Display omitted] [ABSTRACT FROM AUTHOR]

• Soft ferromagnetic copper nanoparticles coated with β-cyclodextrin-citrate are synthesized. • Possess a size of 10 ± 3 nm and show a high drug loading capacity. • The encapsulation efficiency of the nanocarrier is 94.28% • In vitro anticancer activity on MDA-MB-231 breast cancer cell lines is examined. • The nanocarrier is a simple, low toxic, and sustained releasing drug delivery agent. Metal nanoparticles represent simple nanoscale structures that can be employed in drug delivery. The complication due to multiple elements in inorganic nanoparticles having more than one element, which leads to unprecedented toxicity, is avoided through metal nanoparticles as preferred nanocarriers. Although gold and silver nanoparticles have been explored widely for biomedical applications, copper metal nanoparticles are scarcely reported as drug delivery agents. We conducted this present study to explore the size, surface control, and magnetic and near-infrared absorption characteristics of copper nanoparticles which are particularly intriguing. In this paper, we report the hydrothermal synthesis of β-cyclodextrin citrate-coated copper nanoparticles. The nanoparticles are characterized using XRD, FT-IR, and TGA. The nanoparticles possess a size of around 10 nm and show a near-spherical morphology as shown by the TEM image. The composition and functional groups corresponding to β-cyclodextrin-citrate are shown by X-ray photoelectron and FT-IR spectroscopic techniques respectively. The chemotherapy molecule, 5-fluorouracil, is loaded in the nanoparticles with a high encapsulation of above 94% efficiency. The time-dependent expulsion of the drug is investigated, and it occurs for over 12 hours. The in vitro cytotoxic studies on the breast cancer cell lines (MDA-MB-231) are carried out for the empty nanocarrier and the drug-loaded one. The cytotoxicity is dose-dependent and the IC 50 values of the empty and the drug-loaded nanocarriers are reported. Flow cytometric analysis and cell-cycle interruption by the empty nanocarrier and the 5-fluorouracil-loaded nanocarrier show the intervention of each sample at different phases of the cell cycle. The results show the suitability of β-cyclodextrin-citrate coated copper nanoparticles as a nanocarrier of 5-fluorouracil. [Display omitted] [ABSTRACT FROM AUTHOR]