Anthropogenic impacts on the contamination in the coastal region: A review

Priya, A.K.; Antony, Samuel; Kumar, G. Mahesh; Sivamoorthi, S.; Vineesh, S.

doi:10.1016/j.matpr.2020.07.681

Cited by 2 publications

(2 citation statements)

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“…Atomic charge has been used to characterize charge transfer and electronegativity equalization in processes as well as to predict the electrostatic potential outside of molecule surfaces. 24, 25 The Mulliken atomic charges computed at B3PW91/6-311G(d,p) and B3LYP/6-311G(d,p) levels for various atoms of DFPA are shown in Table 3. The aromatic ring's negative values of at atoms C2, C4, C5, C14, N11 and N24 cause electron density redistribution.…”

Section: Mulliken Atomic Chargesmentioning

confidence: 99%

“…28 It is possible to think of the HOMO as the outer orbital holding the electrons, and the ionization potential as being proportional to HOMO energy. 25 Like electron donors, HOMO frequently donates these electrons, so the ionization potential is proportional to the HOMO's the energy. 29 Besides, LUMO can take electrons in and has energy proportional to its affinity for electrons.…”

Section: Homo and Lumo Analysismentioning

confidence: 99%

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HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule

BAĞLAN>

GÖREN>

Yıldıko

2023

International Journal of Chemistry and Technology

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Using the Gaussian09 software package, N-(6-(2-(dimethylamino)ethoxy)-5-fluoropyridin-3-yl)-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrazolo[1,5 α]pyrimidine-7-amine(DFPA) the theoretically optimal molecular structure, vibration frequencies and related vibrational movements of the molecule were researched. The DFT(B3PW91 and B3LYP) techniques' 6-311G(d,p) basis set was used to perform quantum chemical computations. HOMO and LUMO analysis were performed for charge transfer in the molecule. NBO analysis was used to examine the stability of the molecule as a result of both charge delocalization and hyperconjugative interaction. DFT approach was used to perform MEP and expected infrared sensitivities and Raman activity are also presented. Geometric parameters of both calculated DFT methods are compatible. Binding affinity values and molecular coupling studies show that the title substance forms a stable complex with MtPanK and PanK. It is possible that the molecule has inhibitory activity against MtPanK and PanK, paving the way for new anti-tuberculosis drugs’ the development.

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Section: Mulliken Atomic Chargesmentioning

confidence: 99%

Section: Homo and Lumo Analysismentioning

confidence: 99%

HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule

BAĞLAN>

GÖREN>

Yıldıko

2023

International Journal of Chemistry and Technology

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Effects of Combined Pollution of Tetracycline and Sulfamethazine on Tomato Growth and Antibiotic Absorption

QiuTong

Zhang

2023

Agronomy

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Antibiotics are widely used in livestock and poultry farming for disease prevention and animal growth promotion. Due to the low absorption rate of antibiotics by animals, antibiotics can remain in livestock and poultry manure as parent or metabolites and enter the farm environment with the application of livestock and poultry manure, which has potential effects on crop growth. This study assessed the effects of single and combined contamination of antibiotics in soil on tomato plants. The accumulation of antibiotics in tomato plants and the impacts on crop growth were investigated. A pot experiment with sandy soil was conducted in a greenhouse, and a 100-day tomato growth experiment was conducted by adding different doses of tetracycline and sulfadiazine (0, 25, and 50 mg/kg). The antibiotic contents in various tissues and organs of the tomato were examined, and the changes in photosynthetic intensity and biomass of the tomato were observed to simulate the effects of exogenous antibiotic addition on the growth and quality of the tomato. The results indicated that tomato plants simultaneously absorbed tetracycline and sulfamethazine from soil. Antibiotics were primarily absorbed by tomato roots and were further delivered to plant leaves, stems, and fruits. Antibiotics exhibited the highest concentration in roots, followed by leaves, stems, and fruits. The contents of tetracycline and sulfamethazine in plant tissues elevated with the increase in soil antibiotics, which were higher in the vegetative growth stage than those in the late growth stage. At concentrations of 25 and 50 mg/kg, tetracycline and sulfamethazine combined pollution significantly reduced leaf photosynthetic rates and plant biomass. Notably, high levels of antibiotics led to decreases in tomato yield and quality. Additionally, high concentrations of antibiotic contamination elevated leaf nitrogen, phosphorus, and potassium, but reduced the leaf carbon/nitrogen ratio, as well as reduced the vitamin C content in the fruits. Overall, since antibiotics can accumulate in vegetables and enter the food chain, the findings are crucial for evaluating the impacts of soil antibiotic contamination on the production and food safety of tomato products, and will also add to our knowledge of antibiotic migration into the food chain.

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Anthropogenic impacts on the contamination in the coastal region: A review

Cited by 2 publications

References 8 publications

HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule

HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule

Effects of Combined Pollution of Tetracycline and Sulfamethazine on Tomato Growth and Antibiotic Absorption

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