Abstract: The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.
Abstract: Quantitative Structure-Activity Relationship (QSAR)
approach for discovering novel more active Calanone derivative as
anti-leukemia compound has been conducted. There are 6
experimental activities of Calanone compounds against leukemia cell
L1210 that are used as material of the research. Calculation of
theoretical predictors (independent variables) was performed by
AM1 semiempirical method. The QSAR equation is determined by
Principle Component Regression (PCR) analysis, with Log IC50 as
dependent variable and the independent variables are atomic net
charges, dipole moment (μ), and coefficient partition of noctanol/
water (Log P). Three novel Calanone derivatives that
obtained by this research have higher activity against leukemia cell
L1210 than pure Calanone.
Abstract: Aurein 1.2 is a 13-residue amphipathic peptide with antibacterial and anticancer activity. Aurein1.2 and its retro analog were synthesized to study the activity of the peptides in relation to their structure. The antibacterial test result showed the retro-analog is inactive. The secondary structural analysis by CD spectra indicated that both of the peptides at TFE/Water adopt alpha-helical conformation. MD simulation was performed on aurein 1.2 and retro-analog in water and TFE in order to analyse the factors that are involved in the activity difference between retro and the native peptide. The simulation results are discussed and validated in the light of experimental data from the CD experiment. Both of the peptides showed a relatively similar pattern for their hydrophobicity, hydrophilicity, solvent accessible surfaces, and solvent accessible hydrophobic surfaces. However, they showed different in directions of dipole moment of peptides. Also, Our results further indicate that the reversion of the amino acid sequence affects flexibility .The data also showed that factors causing structural rigidity may decrease the activity. Consequently, our finding suggests that in the case of sequence-reversed peptide strategy, one has to pay attention to the role of amino acid sequence order in making flexibility and role of dipole moment direction in peptide activity. KeywordsAntimicrobial peptides, retro, molecular dynamic, circular dichroism.
Abstract: Absorption and fluorescence spectra of quinine
sulphate (QSD) have been recorded at room temperature in wide
range of solvents of different polarities. The ground-state dipole
moment of QSD was obtained from quantum mechanical calculations
and the excited state dipole moment of QSD was estimated from
Bakhshiev-s and Kawski-Chamma-Viallet-s equations by means of
solvatochromic shift method. Higher value of dipole moment is
observed for excited state as compared to the corresponding ground
state value and this is attributed to the more polar excited state of
QSD.