ETM-ANN Approach Application for Thiobenzamide and Quinolizidine Derivatives

The structure anti-influenza activity relationships of thiobenzamide and quinolizidine derivatives, being influenza fusion inhibitors, have been investigated using the electronic-topological method (ETM) and artificial neural network (ANN) method. Molecular fragments specific for active compounds and breaks of activity were calculated for influenza fusion inhibitors by applying the ETM. QSAR descriptors such as molecular weight, EHOMO, ELUMO, ΔE, chemical potential, softness, electrophilicity index, dipole moment, and so forth were calculated, and it was found to give good statistical qualities (classified correctly 92%, or 48 compounds from 52 in training set, and 69% or 9 compounds from 13 in the external test set). By using multiple linear regression, several QSAR models were performed with the help of calculated descriptors and the compounds activity data. Among the obtained QSAR models, statistically the most significant one is the one of skeleton 1 with R2 = 0.999

Corrosion inhibition potentials of 4-(4-bromophenyl) thiosemicarbazide for mild steel in 1.0 M HCl as theoretical and experimental

This examination researched the impact of changing measures of 4-(4-bromophenyl) Thiosemicarbazide (4-BrPhTSC) by assessing air conditioning impedance and AC and flow potentiometry in a 1 M HCl arrangement at 20°C. In an unlimited arrangement, when the E corr value is - 0.518 V, the concentration of the inhibitor solution changes and the grouping of the inhibitor changes. The present's thickness of the anodic and cathodic districts is bring down contrasted with that of the 1.0 M HCl arrangement, with an I corr estimation of 158.78 µA.cm -2 in the uninhibited arrangement and 8.10 µA.cm -2 at the 1x10 -2 M concentration of 4-BrPhTSC. It very well may be seen that as the grouping of the inhibitor builds, the consumption current thickness value diminishes, and the restraint productivity value likewise increments. The percent restraint proficiency extended from 71% to 95%. For the uninhibited and most astounding grouping of 4-BrPhTSC arrangement, the estimations of Rp blank and Rp inh were 235 and 2006 ?cm-2, separately, CPE blank and CPE inh were 348 and 36 µF.cm -2 , individually, n blank and n inh were 0.94 and 0.84. As the Rp esteem builds, the CPE esteem and n diminish as the inhibitor focus increments, potentially because of abatement in neighborhood dielectric steady or an expanded thickness at the metal/arrangement interface. The adsorption of the inhibitor on the surface of the low carbon steel fits in with the Langmuir show. Also, the adsorption harmony steady and the adsorption free vitality were evaluated. For the subsidiaries of 4-BrPhTSC, the estimation of ?Go ads and is - 36.00 kJ mol -1 , demonstrating that the adsorption of these inhibitors includes two sorts of communications: physical adsorption and chemisorption. The thickness utilitarian hypothesis (DFT) of the B3LYP work with the 6-311G (d,p) premise set was performed on 4-BrPhTSC as appeared in Table 1, Table 2. © 2019 The Authors

Synthesis and Quantum Chemical Calculations of 4-(2-Fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone and its Zinc(II) Complex

WOS: 000330238700065In this study, wavenumbers, IR intensities and molecular parameters of 4-(2-fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone (I2FPTH(2)) and its zinc(II) complex have been studied theoretically by using the ab initio Hartree-Fock (HF) method with the 3-21G, 3-21G*, 6-31G(d,p), 6-311G (d,p), 6- 311++G (d, p) and 6-311++G (2d,2p) basis sets. In addition to theoretical study, they have been prepared for characterization of structure by means of elemental analyses which are FT-IR, electronic and H-1 NMR Zn(II) complex spectra. Moreover, according to the results of Fukui functions values of I2FPTH2, calculated with B3LYP/6-31G(d,p) and B3LYP/6-311G(d,p), the contribution of sulphur to the HOMO is found predominant 47.69 and 49.16 %, respectively while the contribution of nitrogen to the LUMO is also found dominant as 24.82 and 24.21 %, respectively. The theoretical results of wavelengths, H-1 and C-13 NMR for wavenumbers are sensibly consistent with the results of experimental study.BAP Fund [FEB 2010/37]The financial support for this study was provided by the BAP Fund (Project Number: FEB 2010/37

Experimental and quantum chemical studies of 5-fluoroisatin-3-(n- cyclohexylthiosemicarbazone) and its metal complexes

WOS: 000306711300013Zn(II) and Ni(II) complexes of 5-fluoroisatin-3-[-(N-cyclohexylthiosemicarbazone)] (H2FIC) have been prepared and characterized structurally by means of elemental analyses, FTIR, electronic, and H-1 NMR spectra. The theoretical wavenumbers, IR intensities, and molecular parameters have been calculated by the ab-initio Hartree-Fock (HF) method with the LanL2DZ basis set. The theoretical wavenumbers show a good agreement with experimental data. The bond lengths, bond angles, the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-HOMO and E-LUMO (Delta EHOMO-LUMO), dipole moment, and charges on the atoms of H2FIC as monomer form were studied by the density functional theory/Becke-3-Lee-Yang-Parr (DFT/B3LYP) and ab-initio HF methods using 6-31G(d, p) basis set. The trimeric possible structure of H2FIC was also investigated using HF method. The observed IR wavenumbers of the H2FIC were analyzed in the light of the computed vibrational spectra of its monomer and trimer forms. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.TUBITAK [106T465 (TBAG-HD/199)]We would like to thank TUBITAK for partial support through the project 106T465 (TBAG-HD/199). We wish to thank Prof. Dr. Nilgun Karali for her valuable contribution

Synthesis and theoretical study of Zinc(II) and nickel(II)- complexes of 5-methoxyisatin 3-[N-(4- chlorophenyl)thiosemicarbazone]

Zinc(II) and nickel(II)-complexes of 5-methoxyisatin 3-[N-(4- chlorophenyl) thiosemicarbazone] (H 2MICP) were synthesized and characterized by infrared, ultraviolet and 1H-NMR spectroscopies as well as elemental analysis. Model of H 2MICP and its zinc(II) and nickel(II)-complexes were optimized with B3LYP method using 6-31G(d,p), 6-311G(d,p), 6-311++G(d,p), 6-311++G(2d,2p) basis sets. The calculated 1H-NMR, UV and IR spectra data were compared with experimental results. In addition to the Natural Bond Orbital (NBO) analysis of H 2MICP and its Zinc(II) and Nickel(II) complexes, Fukui functions of H 2MICP were also reported. © 2012 Published by LPPM ITB