Theoretical Investigation of Electric Polarizability in Porphyrin-Zinc and Porphyrin-Zinc-Thiazole Complexes Using Small Property-Oriented Basis Sets.

Porphyrin complexes are of great importance due to their possible applications as sensors, solar cells and photocatalysts, as well as their ability to bind additional ligands. A valuable source of knowledge on their nature is their electric properties, which can be evaluated employing density functional theory (DFT) methods, supporting the experimental research. The present work aims at the application of small property-oriented basis sets in calculation of electric properties in transition metals, their oxides and test coordination complexes.

Synthesis of Carborane-Thiazole Conjugates as Tyrosinase and 11β-Hydroxysteroid Dehydrogenase Inhibitors: Antiproliferative Activity and Molecular Docking Studies.

The presented study depicts the synthesis of 11 carborane-thiazole conjugates with anticancer activity, as well as an evaluation of their biological activity as inhibitors of two enzymes: tyrosinase and 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The overexpression of tyrosinase results in the intracellular accumulation of melanin and can be observed in melanoma. The overexpression of 11β-HSD1 results in an elevation of glucocorticoid levels and has been associated with the aggravation of metabolic disorders such as type II diabetes mellitus and obesity.

Effect of N-phenyl substituent on thermal, optical, electrochemical and luminescence properties of 3-aminophthalimide derivatives.

The seven N-phthalimide derivatives substituted with the amine group at the 3-C position in the phenylene ring were synthesized. The effect of N-substituent chemical structure was investigated. The thermal, electrochemical and optical studies were performed and supported by the density functional theory calculations (DFT).

Novel Azocoumarin Derivatives-Synthesis and Characterization.

The paper presents synthesis and characterization of nine new thiazolyl-(phenyldiazenyl)-2-chromen-2-one dyes. The impact of substituent structure in thiazole ring in the synthesized azocoumarin derivatives on electrochemical properties, photoisomerization process and photovoltaic response was examined. The dyes were electrochemically active and undergo reduction and oxidation processes.

Synthesis and Physicochemical Characterization of Novel Dicyclopropyl-Thiazole Compounds as Nontoxic and Promising Antifungals.

There is a need to search for new antifungals, especially for the treatment of the invasive infections, caused mainly by . These infections are steadily increasing at an alarming rate, mostly among immunocompromised patients. The newly synthesized compounds (-) were characterized by physicochemical parameters and investigated for antimicrobial activity using the microdilution broth method to estimate minimal inhibitory concentration (MIC).

Systematic Analysis of the Role of Substituents in Oxiranes, Oxetanes, and Oxathietanes Chemical Shifts.

The important role substituents play on proton chemical shifts in heterocyclic compounds was investigated in detail. For this purpose, a considerable number of model oxiranes, oxetanes, and oxathietanes with different substituents were studied in a systematic way. In addition, the oxygen and sulfur heteroatom influence on the chemical shift values was analyzed.

Tropinone-Derived Alkaloids as Potent Anticancer Agents: Synthesis, Tyrosinase Inhibition, Mechanism of Action, DFT Calculation, and Molecular Docking Studies.

A new series of hybrid compounds with tropinone and thiazole rings in the structure was designed and synthesized as potential anticancer agents. They were tested against human multiple myeloma (RPMI 8226), lung carcinoma (A549), breast adenocarcinoma (MDA-MB-231), and mouse skin melanoma (B16-F10) cell lines. Toxicity was tested on human normal skin fibroblasts (HSF) and normal colon fibroblasts (CCD-18Co).

Towards understanding the interaction of (S)-thalidomide with nucleobases.

Interaction of (S)-thalidomide molecule with four nucleobases: adenine, guanine, cytosine and thymine, is investigated in details employing density functional theory methods. Different mutual positions of the molecules are considered, with the starting geometries enabling hydrogen bond interactions between the monomers. Optimization of geometrical parameters is carried out within the B3LYP/6-311G** approximation and followed by evaluation of vibrational frequencies.

Triazene salts: Design, synthesis, ctDNA interaction, lipophilicity determination, DFT calculation, and antiproliferative activity against human cancer cell lines.

Synthesis, characterization and investigation of antiproliferative activity of nine triazene salts against human cancer cells lines (MV-4-11, MCF-7, JURKAT, HT-29, Hep-G2, HeLa, Du-145 and DAUDI), and normal human mammary epithelial cell line (MCF7-10A) is presented. The structures of novel compounds were determined using H and C NMR, and GC-APCI-MS analyses. Among the derivatives, compound , , and has very strong activity against biphenotypic B myelomonocytic leukemia MV4-11, with IC values from 5.

The Role of Substituents in Optical Rotation of Oxiranes, Oxetanes, and Oxathietanes.

Taking as examples a series of oxiranes, oxetanes, and oxathietanes with different substituents, we study in a systematic way the role that the latter play on the optical rotation of the molecules. For this, we use time-dependent density functional theory together with a hierarchy of Dunning's basis sets. The B3LYP and CAM-B3LYP exchange-correlation functionals are employed.

Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets.

Using state-of-the-art ab initio methodology, we evaluate universal molecular parameters entering the expressions for various optically induced birefringences in chiral fluids. For this, we use the single and double excitation coupled cluster (CCSD) theory together with Dunning's augmented correlation consistent polarized basis sets of increasing size. As this is the first time these parameters are evaluated for chiral molecules using the CCSD approach, we choose possibly small test systems: a model asymmetric methane molecule, and (R)-fluoro-oxirane.

Thiazoles with cyclopropyl fragment as antifungal, anticonvulsant, and anti- agents: synthesis, toxicity evaluation, and molecular docking study.

Synthesis and investigation of antifungal, anticonvulsant and anti- activities of ten novel (2-(cyclopropylmethylidene)hydrazinyl)thiazole - are presented. Among the derivatives, compounds - and - possess very high activity against spp. ATCC with MIC = 0.

Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory.

The effectiveness of the optical rotation prediction (ORP) basis set for computing specific rotations at the coupled cluster (CC) level has been evaluated for a test set of 14 chiral compounds. For this purpose, the ORP basis set has been developed for the second-row atoms present in the investigated systems (that is, for sulfur, phosphorus, and chlorine). The quality of the resulting set was preliminarily evaluated for seven molecules using time-dependent density-functional theory (TD-DFT).

New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution.

A detailed theoretical investigation of specific rotation is carried out in solution for nine flexible molecules of biological importance. Systematic search for the main conformers is followed by time-dependent density functional theory (TD-DFT) calculations of specific rotation employing a wide range of basis sets. Due to conformational flexibility of the compounds under study, the possibility of basis set size reduction without deterioration of the results is investigated.

Synthesis, molecular docking, ctDNA interaction, DFT calculation and evaluation of antiproliferative and anti- activities of 2,4-diaminotriazine-thiazole derivatives.

Synthesis, characterization, and investigation of antiproliferative activities against human cancer cell lines (MV4-11, MCF-7, and A549) and parasite of twelve novel 2,4-diaminotriazine-thiazoles are presented. The toxicity of the compounds was studied at three different cell types, normal mouse fibroblast (Balb/3T3), mouse fibroblast (L929), and human VERO cells. The structures of novel compounds were determined using H and C NMR, FAB(+)-MS, and elemental analyses.

Synthesis, antimicrobial and anticonvulsant screening of small library of tetrahydro-2H-thiopyran-4-yl based thiazoles and selenazoles.

Synthesis and investigation of antimicrobial activity of 22 novel thiazoles and selenazoles derived from dihydro-2H-thiopyran-4(3H)-one are presented. Additionally, anticonvulsant activity of six derivatives is examinated. Among the derivatives, compounds 4a-f, 4i, 4k, 4 l, 4n, 4o-s and 4v have very strong activity against Candida spp.

Synthesis, Antibacterial Activity, Interaction with Nucleobase and Molecular Docking Studies of 4-Formylbenzoic Acid Based Thiazoles.

Background: Synthesis, characterization and investigation of antibacterial activity of ten novel Schiff base derivatives of 4-formylbenzoic acid is presented. Their structures were determined using 1H and 13CNMR, EI(+)-MS and elemental analyses. Additionally, DFT calculations of interaction energies in complexes of the novel drugs and DNA bases are carried out.

Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

In the present work, we perform an assessment of several property-oriented atomic basis sets in computing (hyper)polarizabilities with a focus on the vibrational contributions. Our analysis encompasses the Pol and LPol-ds basis sets of Sadlej and co-workers, the def2-SVPD and def2-TZVPD basis sets of Rappoport and Furche, and the ORP basis set of Baranowska-Łączkowska and Łączkowski. Additionally, we use the d-aug-cc-pVQZ and aug-cc-pVTZ basis sets of Dunning and co-workers to determine the reference estimates of the investigated electric properties for small- and medium-sized molecules, respectively.

Small and efficient basis sets for the evaluation of accurate interaction energies: aromatic molecule-argon ground-state intermolecular potentials and rovibrational states.

By evaluating a representative set of CCSD(T) ground state interaction energies for van der Waals dimers formed by aromatic molecules and the argon atom, we test the performance of the polarized basis sets of Sadlej et al. (J. Comput.

Synthesis and in vitro antiproliferative activity of thiazole-based nitrogen mustards: the hydrogen bonding interaction between model systems and nucleobases.

Synthesis, characterization and investigation of antiproliferative activity of eight thiazole-based nitrogen mustard against human cancer cells lines (MV4-11, A549, HCT116 and MCF-7) and normal mouse fibroblast (BALB/3T3) are presented. Their structures were determined using NMR, FAB MS, HRMS and elemental analyses. Among the derivatives, 3a, 3b, 3e and 3h were found to exhibit high activity against human leukemia MV4-11 cells with IC50 values of 0.

Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum.

In order to obtain efficient basis sets for the evaluation of van der Waals complex intermolecular potentials, we carry out systematic basis set studies. For this, interaction energies at representative geometries on the potential energy surfaces are evaluated using the CCSD(T) correlation method and large polarized LPol-n and augmented polarization-consistent aug-pc-2 basis sets extended with different sets of midbond functions. On the basis of the root mean square errors calculated with respect to the values for the most accurate potentials available, basis sets are selected for fitting the corresponding interaction energies and getting analytical potentials.

The ORP basis set designed for optical rotation calculations.

Details of generation of the optical rotation prediction (ORP) basis set developed for accurate optical rotation (OR) calculations are presented. Specific rotation calculations carried out at the density functional theory (DFT) level for model chiral methane molecule, fluorooxirane, methyloxirane, and dimethylmethylenecyclopropane reveal that the ORP set outperforms larger basis sets, among them the aug-cc-pVTZ basis set of Dunning (J. Chem.

On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules.

Static longitudinal electric dipole (hyper)polarizabilities are calculated for six medium-sized π-conjugated organic molecules using recently developed LPol-n basis set family to assess their performance. Dunning's correlation-consistent basis sets of triple-ζ quality combined with MP2 method and supported by CCSD(T)/aug-cc-pVDZ results are used to obtain the reference values of analyzed properties. The same reference is used to analyze (hyper)polarizabilities predicted by selected exchange-correlation functionals, particularly those asymptotically corrected.

New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes.

Interaction-induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO-(HF)(n) and N(2)-(HF)(n), n = 1-9 hydrogen-bonded complexes are evaluated within the finite field approach using the Hartree-Fock, density functional theory, Møller-Plesset second-order perturbation theory, and coupled cluster methods, and the LPol-n (n = ds, dl, fs, fl) basis sets. To compare the performance of the different methods with respect to the increase of the complex size, we consider as model systems linear chains of the complexes. We analyze the results in terms of the many-body and cooperative effects.