Nonisothermal dehydration of un-irradiated and γ-ray irradiated holmium acetate tetrahydrate with 103 kGy total γ-ray dose absorbed was studied in air atmosphere. The thermal decomposition experiments were conducted at heating rates of (5, 7.5 and 10 °C/min). The results showed that for un-irradiated material, the dehydration process proceeds in two decomposition steps with the elimination of 3.0 and 1.0 moles of H2O, respectively. The apparent activation energy, Ea, as given by both linear and nonlinear isoconversional methods showed dependence upon the conversion degree, α, in the range of 0.2–0.75 for the two dehydration steps. In the first dehydration step, the Ea decreases from 228.0 kJ/mol at the beginning of the decomposition to ≈64.0 kJ/mol at the end of the process. In the second dehydration step, the Ea increases from 42.0 to 72.0 kJ/mol by progressively increasing in α. Compared with solid state reaction models, the two reactions are best described by diffusion (D4) and nucleation (A3) models for the first and second dehydration steps, respectively. The results derived from nonisothermal data present a reliable prediction of isothermal kinetics. Straight lines and reduced time plots methods were applied for the determination of the kinetic triplet [Ea, ln A, and reaction model f(α)] from predicted isothermal data. For γ-ray irradiated samples of Ho(CH3COO)3⋅4H2O with 103 kGy total absorbed dose, the dehydration proceeds in two overlapped steps controlled by D3 model. X-ray data showed phase transformation from monoclinic (SG P2/m) to tetragonal phase (SG P4/mmm) by the elimination of water content from the entire structure of Ho(CH3COO)3⋅4H2O. γ-Ray irradiation effects on the thermal decomposition of Ho(CH3COO)3⋅4H2O were evaluated and discussed based on the formation of trapped electrons, point defects, cation and anion vacancies and cluster imperfections in the host lattice of Ho(CH3COO)3⋅4H2O.

Nonisothermal dehydration of un-irradiated and γ-ray irradiated holmium acetate tetrahydrate with 103 kGy total γ-ray dose absorbed was studied in air atmosphere. The thermal decomposition experiments were conducted at heating rates of (5, 7.5 and 10 °C/min). The results showed that for un-irradiated material, the dehydration process proceeds in two decomposition steps with the elimination of 3.0 and 1.0 moles of H2O, respectively. The apparent activation energy, Ea, as given by both linear and nonlinear isoconversional methods showed dependence upon the conversion degree, α, in the range of 0.2–0.75 for the two dehydration steps. In the first dehydration step, the Ea decreases from 228.0 kJ/mol at the beginning of the decomposition to ≈64.0 kJ/mol at the end of the process. In the second dehydration step, the Ea increases from 42.0 to 72.0 kJ/mol by progressively increasing in α. Compared with solid state reaction models, the two reactions are best described by diffusion (D4) and nucleation (A3) models for the first and second dehydration steps, respectively. The results derived from nonisothermal data present a reliable prediction of isothermal kinetics. Straight lines and reduced time plots methods were applied for the determination of the kinetic triplet [Ea, ln A, and reaction model f(α)] from predicted isothermal data. For γ-ray irradiated samples of Ho(CH3COO)3⋅4H2O with 103 kGy total absorbed dose, the dehydration proceeds in two overlapped steps controlled by D3 model. X-ray data showed phase transformation from monoclinic (SG P2/m) to tetragonal phase (SG P4/mmm) by the elimination of water content from the entire structure of Ho(CH3COO)3⋅4H2O. γ-Ray irradiation effects on the thermal decomposition of Ho(CH3COO)3⋅4H2O were evaluated and discussed based on the formation of trapped electrons, point defects, cation and anion vacancies and cluster imperfections in the host lattice of Ho(CH3COO)3⋅4H2O.

DFT with B3LYP/6-311++G(d,p) level were used for all calculations in this work. In biological system, 5-FU- 3H2O has the highest stabilization energy compared to 5-FU- 3NH3, 5-FU dimer, and 5-FU monomer. The chemical interactions of 2′-deoxyribose radical with uracil and 5-FU radicals to form 2′-deoxyuridine and 2′-deoxy-5-fluorouridine show that the difference in stabilization energies, ΔE, for their formation are quite low which facilitates the exchange reactions in DNA structure. Size, shape density distributions, and chemical reactivity sites of 5-FU were obtained by mapping electron density isosurface with electronic surface. Additionally, the intermolecular hydrogen bonding in 5-FU (sugarphosphate) backbone system was simulated by NBO analysis to describe the role of intermolecular hydrogen bonding on the structure and chemical reactivity of 5-FU in biological systems. Molecular docking study of the interaction between 5- FU and human serum albumin (HSA) indicated that 5-FU binds to HSAwith low affinity and low specificity compared to other anticancer drugs.

DFT with B3LYP/6-311++G(d,p) level were used for all calculations in this work. In biological system, 5-FU- 3H2O has the highest stabilization energy compared to 5-FU- 3NH3, 5-FU dimer, and 5-FU monomer. The chemical interactions of 2′-deoxyribose radical with uracil and 5-FU radicals to form 2′-deoxyuridine and 2′-deoxy-5-fluorouridine show that the difference in stabilization energies, ΔE, for their formation are quite low which facilitates the exchange reactions in DNA structure. Size, shape density distributions, and chemical reactivity sites of 5-FU were obtained by mapping electron density isosurface with electronic surface. Additionally, the intermolecular hydrogen bonding in 5-FU (sugarphosphate) backbone system was simulated by NBO analysis to describe the role of intermolecular hydrogen bonding on the structure and chemical reactivity of 5-FU in biological systems. Molecular docking study of the interaction between 5- FU and human serum albumin (HSA) indicated that 5-FU binds to HSAwith low affinity and low specificity compared to other anticancer drugs.

DFT with B3LYP/6-311++G(d,p) level were used for all calculations in this work. In biological system, 5-FU- 3H2O has the highest stabilization energy compared to 5-FU- 3NH3, 5-FU dimer, and 5-FU monomer. The chemical interactions of 2′-deoxyribose radical with uracil and 5-FU radicals to form 2′-deoxyuridine and 2′-deoxy-5-fluorouridine show that the difference in stabilization energies, ΔE, for their formation are quite low which facilitates the exchange reactions in DNA structure. Size, shape density distributions, and chemical reactivity sites of 5-FU were obtained by mapping electron density isosurface with electronic surface. Additionally, the intermolecular hydrogen bonding in 5-FU (sugarphosphate) backbone system was simulated by NBO analysis to describe the role of intermolecular hydrogen bonding on the structure and chemical reactivity of 5-FU in biological systems. Molecular docking study of the interaction between 5- FU and human serum albumin (HSA) indicated that 5-FU binds to HSAwith low affinity and low specificity compared to other anticancer drugs.

DFT with B3LYP/6-311++G(d,p) level were used for all calculations in this work. In biological system, 5-FU- 3H2O has the highest stabilization energy compared to 5-FU- 3NH3, 5-FU dimer, and 5-FU monomer. The chemical interactions of 2′-deoxyribose radical with uracil and 5-FU radicals to form 2′-deoxyuridine and 2′-deoxy-5-fluorouridine show that the difference in stabilization energies, ΔE, for their formation are quite low which facilitates the exchange reactions in DNA structure. Size, shape density distributions, and chemical reactivity sites of 5-FU were obtained by mapping electron density isosurface with electronic surface. Additionally, the intermolecular hydrogen bonding in 5-FU (sugarphosphate) backbone system was simulated by NBO analysis to describe the role of intermolecular hydrogen bonding on the structure and chemical reactivity of 5-FU in biological systems. Molecular docking study of the interaction between 5- FU and human serum albumin (HSA) indicated that 5-FU binds to HSAwith low affinity and low specificity compared to other anticancer drugs.

A new series from thieno[2,3-d] pyrimidine derivatives have been synthesized based on 2- (ethylmercapto)-4-mercapto-6-phenyl-5-pyrimidine carbonitrile, these compounds used in the synthesis of many pyrimidothienopyrimidine derivatives and triazolo[1″,5″:1″,6″]pyrimido[40,50:4,5]thieno[2,3-d] pyrimidine derivatives. The chemical composition of these compounds was confirmed by 1H NMR, 13C NMR, and MS techniques. Some of the synthesized compounds were screened for their antimicrobial and anticancer agent. Compound (9b) showed strong effect on Aspergillus Fumigatus (RCMB 2568), Candida albicans (RCMB 05036), Saphylococcus aureus (RCMB 010010), Bacillis subtilis (RCMB 010067), Salmonella sp. (RCMB 010043), and Escherichia coli (RCMB 010052). Compounds (2) and (5a–k) were evaluated for their IC50 values against two cancer cell lines (MCF-7 and HeLa cells) in the presence of Paclitaxel as reference material. Compound (5g) showed the highest cytotoxicity against MCF-7 (IC50 values about 18.87 ± 0.2 μg/mL) cells compared with Paclitaxel (IC50 values about 40.37 ± 1.7 μg/mL). Also, compound (5d) showed the highest cytotoxicity against HeLa (IC50 values about 40.74 ± 1.7 μg/mL) cells compared with Paclitaxel (IC50 values about 45.78 ± 0.8 μg/mL).

A new series from thieno[2,3-d] pyrimidine derivatives have been synthesized based on 2- (ethylmercapto)-4-mercapto-6-phenyl-5-pyrimidine carbonitrile, these compounds used in the synthesis of many pyrimidothienopyrimidine derivatives and triazolo[1″,5″:1″,6″]pyrimido[40,50:4,5]thieno[2,3-d] pyrimidine derivatives. The chemical composition of these compounds was confirmed by 1H NMR, 13C NMR, and MS techniques. Some of the synthesized compounds were screened for their antimicrobial and anticancer agent. Compound (9b) showed strong effect on Aspergillus Fumigatus (RCMB 2568), Candida albicans (RCMB 05036), Saphylococcus aureus (RCMB 010010), Bacillis subtilis (RCMB 010067), Salmonella sp. (RCMB 010043), and Escherichia coli (RCMB 010052). Compounds (2) and (5a–k) were evaluated for their IC50 values against two cancer cell lines (MCF-7 and HeLa cells) in the presence of Paclitaxel as reference material. Compound (5g) showed the highest cytotoxicity against MCF-7 (IC50 values about 18.87 ± 0.2 μg/mL) cells compared with Paclitaxel (IC50 values about 40.37 ± 1.7 μg/mL). Also, compound (5d) showed the highest cytotoxicity against HeLa (IC50 values about 40.74 ± 1.7 μg/mL) cells compared with Paclitaxel (IC50 values about 45.78 ± 0.8 μg/mL).

A new series from thieno[2,3-d] pyrimidine derivatives have been synthesized based on 2- (ethylmercapto)-4-mercapto-6-phenyl-5-pyrimidine carbonitrile, these compounds used in the synthesis of many pyrimidothienopyrimidine derivatives and triazolo[1″,5″:1″,6″]pyrimido[40,50:4,5]thieno[2,3-d] pyrimidine derivatives. The chemical composition of these compounds was confirmed by 1H NMR, 13C NMR, and MS techniques. Some of the synthesized compounds were screened for their antimicrobial and anticancer agent. Compound (9b) showed strong effect on Aspergillus Fumigatus (RCMB 2568), Candida albicans (RCMB 05036), Saphylococcus aureus (RCMB 010010), Bacillis subtilis (RCMB 010067), Salmonella sp. (RCMB 010043), and Escherichia coli (RCMB 010052). Compounds (2) and (5a–k) were evaluated for their IC50 values against two cancer cell lines (MCF-7 and HeLa cells) in the presence of Paclitaxel as reference material. Compound (5g) showed the highest cytotoxicity against MCF-7 (IC50 values about 18.87 ± 0.2 μg/mL) cells compared with Paclitaxel (IC50 values about 40.37 ± 1.7 μg/mL). Also, compound (5d) showed the highest cytotoxicity against HeLa (IC50 values about 40.74 ± 1.7 μg/mL) cells compared with Paclitaxel (IC50 values about 45.78 ± 0.8 μg/mL).

A new series from thieno[2,3-d] pyrimidine derivatives have been synthesized based on 2- (ethylmercapto)-4-mercapto-6-phenyl-5-pyrimidine carbonitrile, these compounds used in the synthesis of many pyrimidothienopyrimidine derivatives and triazolo[1″,5″:1″,6″]pyrimido[40,50:4,5]thieno[2,3-d] pyrimidine derivatives. The chemical composition of these compounds was confirmed by 1H NMR, 13C NMR, and MS techniques. Some of the synthesized compounds were screened for their antimicrobial and anticancer agent. Compound (9b) showed strong effect on Aspergillus Fumigatus (RCMB 2568), Candida albicans (RCMB 05036), Saphylococcus aureus (RCMB 010010), Bacillis subtilis (RCMB 010067), Salmonella sp. (RCMB 010043), and Escherichia coli (RCMB 010052). Compounds (2) and (5a–k) were evaluated for their IC50 values against two cancer cell lines (MCF-7 and HeLa cells) in the presence of Paclitaxel as reference material. Compound (5g) showed the highest cytotoxicity against MCF-7 (IC50 values about 18.87 ± 0.2 μg/mL) cells compared with Paclitaxel (IC50 values about 40.37 ± 1.7 μg/mL). Also, compound (5d) showed the highest cytotoxicity against HeLa (IC50 values about 40.74 ± 1.7 μg/mL) cells compared with Paclitaxel (IC50 values about 45.78 ± 0.8 μg/mL).