First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)

Mohammed, Mohammed H.; Hanoon, Falah H.

doi:10.1016/j.ssc.2020.114160

Cited by 8 publications

(5 citation statements)

References 35 publications

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“…Literatures have it that structural modification such as doping and encapsulation may induce effect on the conductivity of a system. Equation (13) shows the relationship between energy gap and conductivity.…”

Section: Chemistryselectmentioning

confidence: 99%

“…In addition, strong waxes or solid CLNs dissolve in halogenated aromatic liquids, chlorinated paraffin, plasticizers, petroleum waxes and naphtha whereas liquid CLNs virtually dissolves almost in all organic solvents. [12][13][14] Studies have shown that humans become exposed to chloronaphthalene and similar POPs through food consumptions. [15][16][17][18] Domingo reviewed the effects of cooking operations on specific POPs and heavy metals in foods.…”

Section: Introductionmentioning

confidence: 99%

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Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

et al. 2023

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Herein, the Kohn‐Sham K density functional theory (DFT) approach has been employed to investigate the adsorption and sensing efficacy of C23X (X=Zn, Ti, Ni, Fe, and Cr) nanoclusters towards a selected organochlorine derivative (chloronaphthalene). CLN@C23Ti (T1) and CLN@C23Cr (C1) complexes indicated stronger adsorption as confirmed by the adsorption energy values of −68.3384 and −49.3581 Kcal/mol. Also, higher change in charge transfers of −1.7134 and −1.0414 observed in C1 and T1 complexes respectively and this result was further strengthened by dipole moment analysis. C23Ti and C23Cr surfaces reflect higher dipole moment of 5.7126 and 4.7552 D respectively, indicating higher charge separation and stronger interactions upon the adsorption of chloronaphthalene (CLN). Rich blue color possessed by all complexes in the 3D isosurface of the Reduced Density Gradient (RDG) plots, signifies the presence of a very strong force of attraction as a result of hydrogen bond interaction. These results are consistent with the topological analysis and those of sensing mechanisms, thus, leading to a conclusive scientific report that C23Ti and C23Cr nanoclusters exhibit relatively better sensing efficacy for the detection of CLN. Hence, it can be employed in coupling future sensor device for CLN molecule.

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Section: Chemistryselectmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

et al. 2023

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“…The cancer drugs used were 5-Fu (5-fluorouracil), 6-MP (6-mercaptopurine), CP (cyclo phosphamide) and GB (Gemcitabine) of which CP is an alkylating agent and used to remedy malignant tumors. [13] Their results showed that 5-Fu have insulator properties and 6-MP, CP and GB had semiconductor behaviors. Also, the drugs had a higher value of the electron affinity with a lower value of the negative ionization potential; that made all molecule required lower energy to donating/accepting an electron to become a cation/anion.…”

Section: Introductionmentioning

confidence: 98%

“…Mohammed and Hanoon, [13] investigated the electronic and optical properties of the various anticancer drugs (5‐Fu, 6‐MP, CP and GB) by using density functional theory (DFT) and time ‐ dependent DFT (T‐DDFT) calculations. The cancer drugs used were 5‐Fu (5‐fluorouracil), 6‐MP (6‐mercaptopurine), CP (cyclo phosphamide) and GB (Gemcitabine) of which CP is an alkylating agent and used to remedy malignant tumors [13] . Their results showed that 5‐Fu have insulator properties and 6‐MP, CP and GB had semiconductor behaviors.…”

Section: Introductionmentioning

confidence: 99%

“…The oxidation properties of boron nitride and phosphorenes results indicated an increment in the diffusion coefficient values of paclitaxel and dorubicin molecules in the presence of hydroxyl groups, this can be attributed to blocking effect of functional groups. [12] Mohammed and Hanoon, [13] investigated the electronic and optical properties of the various anticancer drugs (5-Fu, 6-MP, CP and GB) by using density functional theory (DFT) and timedependent DFT (T-DDFT) calculations. The cancer drugs used were 5-Fu (5-fluorouracil), 6-MP (6-mercaptopurine), CP (cyclo phosphamide) and GB (Gemcitabine) of which CP is an alkylating agent and used to remedy malignant tumors.…”

Section: Introductionmentioning

confidence: 99%

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Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

et al. 2022

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Herein, the aim of this work was to investigate the intermolecular interactions between polyoxometalate (POMs) as a drug-delivery system with nitrosourea at different sites: CH 3, COOH, NH 2, NO 2 and OCH 3 using density functional theory (DFT) at the M062X/LanL2DZ level of theory. The result showed that, the lowest bond lengths recorded for the adsorbate and the nanocage were 1.40Å, 1.64Å, 1.40Å and 1.57Å for NU/ POM(CH 3 ), NU/POM(NH 2 ), NU/POM(NO 2 ) and NU/POM(OCH 3 ) respectively. The NU/POM(NO 2 ) system had the highest adsorption energy in the three phases: À 32.039, À 26.95, and À 29.38 kcal/mol for gas, solvent, and benzene respectively and the lowest was shown in NU/POM(OCH 3 ) with À 14.10, À 10.33, À 12.29 kcal/mol. The energy gap was found to be the highest in NU/POM(NO 2 ) with 5.061eV followed by NU/POM and NU/ POM(COOH) 4.020eV and 4.003eV respectively. It has been clearly shown that NU/POM(NO 2 ) density peak in the Highest occupied molecular orbital and Lowest unoccupied molecular orbital (HOMO/LUMO) plot was above 5 and this go in line with the electronic properties possessing a stable nature. In the NBO analysis, after adsorption of the nitrosourea (NU), the NU/ POM(NO 2 ) system recorded the highest energy with 1309.42 kcal/mol and the lowest in NU/POM(OCH 3 ) with 921.75 kcal/mol. The system with NO 2 possess more stability, chemical hardness, electrophilicity index and strong interactions. It has a better surface interaction than other compounds found in Nitrosourea.

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Enhancement the electronic and optical properties of the T- graphene nanosheet in the present various impurities: DFT study

Omeer,

Mohammed,

Jarullah

et al. 2023

Chemical Physics Impact

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First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)

Cited by 8 publications

References 35 publications

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

Enhancement the electronic and optical properties of the T- graphene nanosheet in the present various impurities: DFT study

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First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)

Cited by 8 publications

References 35 publications

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

Enhancement the electronic and optical properties of the T- graphene nanosheet in the present various impurities: DFT study

Contact Info

Product

Resources

About

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)