Computational evaluation on molecular stability and binding affinity of methyldopa against Lysine-specific demethylase 4D Enzyme through quantum chemical computations and molecular docking analysis

Chaudhary, Tarun; Karthick, T.; Chaudhary, Manoj Kumar; Tandon, Poonam; Joshi, Bhawani Datt

doi:10.1016/j.molstruc.2023.135518

Cited by 8 publications

(1 citation statement)

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“…The charge distribution and reactive sites of DMP are revealed by the electrostatic potential. This potential predicts the nucleophilic and electrophilic regions of the molecule, and negative and positive electrostatic potential regions favoring the occurrence of electrophilic attacks and nucleophilic attacks, respectively 73 , 74 . As shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Basic magnesium sulfate@TiO2 composite for efficient adsorption and photocatalytic degradation of 4-dodecylmorpholine in brine

Song,

Zhang,

et al. 2024

Sci Rep

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More than 70% of the potash fertilizer globally is produced by the froth flotation process, in which 4-dodecylmorpholine (DMP) serves as a reverse flotation agent. As the potash fertilizer production rapidly rises, the increased DMP levels in discharged brine pose a threat to the production of high-value chemicals. In this paper, composite particles of basic magnesium sulfate@TiO2 (BMS@TiO2) were prepared using a simple and mild loading method. These particles were utilized for the adsorption and photocatalytic degradation of DMP in brine. Compared with normal powdered materials, the granular BMS@TiO2 in this study can be easily separated from liquid, and the degradation intermediates will not enter the brine without causing secondary pollution. BMS@TiO2 consists of 5·1·7 phase (5Mg(OH)2·MgSO4·7H2O) whisker clusters embedding 2.3% TiO2. The adsorption equilibrium of DMP on BMS@TiO2 particles was achieved through hydrogen bonding and pore interception with the adsorption capacity of approximately 5 mg g−1 after 6 h. The photodegradation efficiency of DMP adsorbed on BMS@TiO2 reached about 92% within 16 h, which is compared with that of pure TiO2 nanoparticles. Additionally, excellent stability and recyclability of BMS@TiO2 were also observed in five cycle tests of adsorption and photocatalytic degradation of DMP, and the possible photocatalytic degradation pathways and mechanism of DMP are proposed following molecular electrostatic potential analysis. This work provides a sustainable and environmentally friendly approach for eliminating organic micropollutants from water environments.

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Section: Resultsmentioning

confidence: 99%