Electron-Scale Insights into the Single and Coadsorption Cd(II) Behaviors of a Metal-Nonmetal-Modified Titanium Dioxide

Metal (Fe) and nonmetal (P) were used to modify TiO2, and then, several functional groups such as P-O, P=O, Fe-O, and -OH were introduced on its surface to enhance the adsorption capacity for Cd(II), which could reach 121 mg/g. According to the experimental analysis of adsorption performance, chemical adsorption dominates the adsorption process, and the adsorption capacity increases with increasing temperature within a certain range. The results of competitive adsorption experiments showed that both Pb(II) and Cu(II) affect the adsorption of Cd(II) and that the adsorption order of P-Fe-TiO2 for heavy metal ions is Pb II > Cd II > Cu II . We further investigated the adsorption mechanism of P-Fe-TiO2 for Cd(II) and the reasons for the difference in competitive adsorption and used DFT calculations to confirm the experimental results. In the analysis of binding energy and frontier molecular orbitals (FMOs), we confirmed that charge transfer occurred during the adsorption process, so chemical reactions occurred. The binding energy of P-Fe-TiO2 and Pb(II) is the largest. The results of the competitive adsorption experiment also confirmed that the adsorbent has the greatest effect on Pb. Mulliken analysis was used to identify the best binding site on the adsorbent. The results of electrostatic potential, total potential, and differential charge analysis further prove the conclusions described above.

Identification of Selective Receptor Modulators Using Pharmacoinformatics Approaches for Therapeutic Application in Estrogen Therapy

Pharmacoinformatics strategies have been applied to explore promising selective estrogen receptor (ER) modulators (SERMs). A set of non-steroidal ligands was considered for both ERα and ERβ subtypes. Best pharmacophore models revealed with importance of hydrogen bond acceptor and hydrophobicity for both subtypes, along with an aromatic ring and hydrogen bond donor for α and β subtypes, respectively. Both models were validated, and further considered for virtual screening of National Cancer Institute database. Initial hits were sorted with a number of criteria, and finally the molecules have been proposed as promising SERMs. A molecular docking study explained that screened ligands formed a number of binding interactions with both ERs. The subtype receptors in complex with active and screened compounds were considered for molecular simulations to compare stability of the complexes. An analysis of binding energy found that screened ligands hold a strong affinity towards the selective receptor cavity. The proposed ligands might be promising leads for estrogen therapy after experimental validation tests.

DOCKING STUDIES ON ANTIDIABETIC MOLECULAR TARGETS OF PHYTOCHEMICAL COMPOUNDS OF SYZYGIUM CUMINI (L.) SKEELS

ABSTRACTObjectives: Different parts of jamun tree (Syzygium cumini L. skeels) which belongs to the family - Myrtaceae are well-known for their antidiabeticactivity. Traditional practitioners in India are using the leaf, bark, and fruits of this medicinal plant over many centuries to manage the diabeticpatients. Although several research works have been conducted to prove the efficacy of this plant extracts and also to explore the active principles ofthis plant drug, there is no information regarding the interaction of phytoconstituents of jamun tree with diabetic targets at the molecular level. Hence,this study focused to apply a computational approach to reveal the interaction of molecules of jamun tree with antidiabetic targets.Methods: Lamarckian genetic algorithm methodology was used for docking of 22 phytoconstituents with α-amylase, a key enzyme that involved incarbohydrate metabolism using Autodock software.Results: Analysis of binding energy of ligands with target receptors was remarkably lower especially for friedelin (−9.54 kcal/mol), epifriedelanol(−8.98 kcal/mol), betulinic acid (−8.60 kcal/mol), beta-sitosterol (−8.56 kcal/mol), petunidin-3-gentiobioside (−7.52 kcal/mol), kaempferol (−7.08kcal/mol), petunidin (−6.21 kcal/mol), quercetin (−6.03 kcal/mol), myricetin (−5.80 kcal/mol), and bergenin (−5.27 kcal/mol) when compared tothe synthetic drug acarbose (−2.43 kcal/mol).Conclusion: Potential molecules identified from this study could be considered as a lead to design/synthesize anti-diabetic drug molecules inpharmaceutical industry.Keywords: Jamun tree, Syzygium cumini, Phytochemicals, Diabetes, α-amylase, Molecular docking.

RELATIVISTIC MEAN FIELD STUDY OF ISLANDS OF INVERSION IN NEUTRON-RICH Z = 17–23, 37–40 AND 60–64 NUCLEI

We study the extremely neutron-rich nuclei for Z = 17–23, 37–40 and 60–64 regions of the periodic table by using axially deformed relativistic mean field formalism with NL3* parametrization. Based on the analysis of binding energy, two neutron separation energy, quadrupole deformation and root mean square radii, we emphasized the speciality of these considered regions which are recently predicted islands of inversion.

POSITRONIUM DECAY: GAUGE INVARIANCE AND ANALYTICITY

The construction of positronium decay amplitudes is handled through the use of dispersion relations. In this way, emphasis is put on basic QED principles: gauge invariance and soft-photon limits (analyticity).A firm grounding is given to the factorization approaches, and some ambiguities in the spin and energy structures of the positronium wave function are removed. Nonfactorizable amplitudes are naturally introduced. Their dynamics are described, especially regarding the enforcement of gauge invariance and analyticity through delicate interferences. The important question of the completeness of the present theoretical predictions for the decay rates is then addressed. Indeed, some of those nonfactorizable contributions are unaccounted for by NRQED analyses. However, it is shown that such new contributions are highly suppressed, being of [Formula: see text].Finally, a particular effective form factor formalism is constructed for parapositronium, allowing a thorough analysis of binding energy effects and analyticity implementation.