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Molecular Dynamics Simulation Perception Study of the Binding Affinity Performance for Nano Synthesized 3–(4–Chlorophenyl)–5–(4–Fluorophenyl)–4–Phenyl–4,5–Dihydro–1,2,4–Oxadiazole and 3,5–Bis–(4–Chlorophenyl)–4–Phenyl–4,5–Dihydro 1,2,4–Oxadiazole on DNA/RNA in Human Cancer Cells by Biospectroscopic Methods and Techniques
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Alireza Heidari, Roya Rahimi, Seyedeh Roghayeh Hosseini
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American Journal of Nanomaterials. 2023 11 (1). doi: 10.12691/ajn-11-1-2
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Keywords: molecular dynamics, simulation, perception, binding affinity, performance, nano synthesized, DNA/RNA, Human Cancer Cells , Biospectroscopic methods and techniques
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Context: Considering the importance of oxadiazole derivatives as effective anti–cancer Nano drugs on cancer cells and various other therapeutic effects, in this research, the effect of new oxadiazole derivatives called 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole on single–stranded DNA/RNA in a solution. We studied the use of different spectroscopic methods. The present study investigated the effect of 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole on single–stranded DNA/RNA in laboratory conditions. The results show that the absorption rate of single–stranded DNA/RNA increases due to the interaction with 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole at 210 and 260 (nm) wavelengths. The emission spectrum of single–stranded DNA/RNA increases in a concentration–dependent trend of 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole, which indicates the binding of 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole with chromophores present in single–stranded DNA/RNA. The present study investigated the effect of 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole on single–stranded DNA/RNA in laboratory conditions. The results show that the absorption rate of single–stranded DNA/RNA increases due to the interaction with 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole at 210 and 260 (nm) wavelengths. The emission spectrum of single–stranded DNA/RNA increases in a process dependent on the concentration of 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole, which indicates the binding of 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole with chromophores present in single–stranded DNA/RNA. The results obtained from the effect of 3–(4–chlorophenyl)–5–(4–fluorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole and 3,5–bis–(4–chlorophenyl)–4–phenyl–4,5–dihydro–1,2,4–oxadiazole on single–stranded DNA/RNA can provide useful information in the field of designing anti–cancer Nano drugs with oxadiazole derivatives with more anti–tumor effect and less side effects. 
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