Low concentrated phosphorus sorption in aqueous medium on aragonite synthesized by carbonation of seashells: Optimization, kinetics, and mechanism study

Khan, Mohd Danish; Shakya, Sonam; Vu, Hong Ha Thi; Habte, Lulit; Ahn, Ji Whan

doi:10.1016/j.jenvman.2020.111652

Cited by 33 publications

(12 citation statements)

References 43 publications

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“…The interaction between the reactants can be studied by MEP, as the electron-deficient region lies at C and H of reactant and electron-rich at O atom. These results show the preferential binding sites over the molecule for the electrophilic and nucleophilic attacks [ 49 , 50 ]. MEP map of the designed compounds is plotted from deep red to deep blue color scale as − 5.159 e −2 to + 5.159 e −2 , − 4.970 e −2 to + 4.970 e −2 , and − 5.148 e −2 to + 5.148 e −2 for A1 , A2 , and A3 , respectively, as shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

et al. 2022

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Pyrazoline and its derivatives have numerous prominent pharmacological effects. Focusing on its anti-viral property, we have designed and synthesized three novel pyrazoline derivatives ( A1–A3 ) through one-pot three components and characterized them using different spectroscopic techniques (FT-IR, 1 H NMR, 13 C NMR, and UV). These compounds were evaluated against SARS-CoV-2 main protease utilizing in-silico molecular docking studies. The docking results displayed good inhibitory activity of the synthesized compounds. Among them, compound A2 was the most active against targeted protein. The drug-likeness and ADMET properties were predicted to have varied profiles but could still be developed, especially A2 . DFT/TD-DFT calculations through B3LYP/6-311G++ level of theory were applied to provide comparable theoretical data along with MEP map and electronic energy gap of HOMO → LUMO. Supplementary Information The online version contains supplementary material available at 10.1007/s11164-022-04831-5.

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Section: Resultsmentioning

confidence: 99%

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

et al. 2022

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“…To evaluate and compare protein structures, RR distance maps (two-dimensional representations of protein 3D structure) representing the average distance and standard deviation for all amino acid pairings between two conformations are employed [ 34 ]. The RR distance maps ( Figure 13 ) elucidate patterns of spatial interactions [ 35 , 36 ].…”

Section: Resultsmentioning

confidence: 99%

“…The different structures represented in Figure 10 give a visual representation of the sequence of events and the dynamics of the process during the 1, 10, 20, 50, and 100 ns production runs. To evaluate and compare protein structures, RR distance maps (two-dimensional representations of protein 3D structure) representing the average distance and standard deviation for all amino acid pairings between two conformations are employed [34]. The RR distance maps (Figure 13) elucidate patterns of spatial interactions [35,36].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…The low RMSD values of RisS and CTcS reflects a conformational alteration in the protein secondary structure due to ligand binding. The findings show that ligand-receptor interactions bring protein chains closer and reduce the gap between them (Figure 12) [33,34]. To evaluate and compare protein structures, RR distance maps (two-dimensional representations of protein 3D structure) representing the average distance and standard deviation for all amino acid pairings between two conformations are employed [35].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

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Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

et al. 2022

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The aim of this study was to assess the utility of inexpensive techniques in evaluating the interactions of risperidone (Ris) with different traditional -acceptors, with subsequent application of the findings into a Ris pharmaceutical formulation with improved therapeutic properties. Molecular docking calculations were performed using Ris and its different charge-transfer complexes (CT) with picric acid (PA), 2,3-dichloro-5,6-dicyanop-benzoquinon (DDQ), tetracyanoquinodimethane (TCNQ), tetracyano ethylene (TCNE), tetrabromo-pquinon (BL), and tetrachloro-p-quinon (CL), as donors, and three receptors (serotonin, dopamine, and adrenergic) as acceptors to study the comparative interactions among them. To refine the docking results and further investigate the molecular processes of receptor–ligand interactions, a molecular dynamics simulation was run with output obtained from AutoDock Vina. Among all investigated complexes, the [(Ris) (PA)]-serotonin (CTcS) complex showed the highest binding energy. Molecular dynamics simulation of the 100 ns run revealed that both the Ris-serotonin (RisS) and CTcS complexes had a stable conformation; however, the CTcS complex was more stable.

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“…Figure 12 represents the RR distance maps, which plot patterns of spatial interactions [47,48]. The average distance and standard deviation for all amino acid pairs between the two conformations were investigated using RR distance maps, which are two-dimensional representations of a protein's 3D structure [46]. Figure 12 represents the RR distance maps, which plot patterns of spatial interactions [47,48].…”

Section: Mds Analysismentioning

confidence: 99%

Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin

et al. 2022

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New Cu(II), Ni(II), Co(II), and Mn(II) complexes of the gabapentin (Gpn) bidentate drug ligand were synthesized and studied using elemental analyses, melting temperatures, molar conductivity, UV–Vis, magnetic measurements, FTIR, and surface morphology (scanning (SEM) and transmission (TEM) electron microscopes).The gabapentin ligand was shown to form monobasic metal:ligand (1:1) stoichiometry complexes with the metal ions Cu(II), Ni(II), Co(II), and Mn(II). Molar conductance measurements in dimethyl-sulfoxide solvent with a concentration of 10−3 M correlated to a non-electrolytic character for all of the produced complexes. A deformed octahedral environment was proposed for all metal complexes. Through the nitrogen atom of the –NH2 group and the oxygen atom of the carboxylate group, the Gpn drug chelated as a bidentate ligand toward the Mn2+, Co2+, Ni2+, and Cu2+ metal ions. This coordination behavior was validated by spectroscopic, magnetic, and electronic spectra using the formulas of the [M(Gpn)(H2O)3(Cl)]·nH2O complexes (where n = 2–6).Transmission electron microscopy was used to examine the nanostructure of the produced gabapentin complexes. Molecular docking was utilized to investigate the comparative interaction between the Gpn drug and its four metal [Cu(II), Ni(II), Co(II), and Mn(II)] complexes as ligands using serotonin (6BQH) and dopamine (6CM4) receptors. AutoDock Vina results were further refined through molecular dynamics simulation, and molecular processes for receptor–ligand interactions were also studied. The B3LYP level of theory and LanL2DZ basis set was used for DFT (density functional theory) studies. The optimized geometries, along with the MEP map and HOMO → LUMO of the metal complexes, were studied.

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Low concentrated phosphorus sorption in aqueous medium on aragonite synthesized by carbonation of seashells: Optimization, kinetics, and mechanism study

Cited by 33 publications

References 43 publications

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin

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