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).