QSAR studies on antimony(III) halide complexes with N-substituted thiourea derivatives

Öztürk, I.I.; Yarar, S.; Banti, Christina N.; Kourkoumelis, Nikolaos; Chrysouli, M.P.; Manoli, Maria; Tasiopoulos, Anastasios J.; Hadjikakou, Sotiris K.

doi:10.1016/j.poly.2016.11.008

Cited by 15 publications

(5 citation statements)

References 45 publications

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“…Если и после обновления SAR Base прогноз будет неудовлетворительным, у пользователя будет возможность построения (Q)SAR моделей на основе подготовленной им обучающей выборки с использованием специализированных программ, например, программы GUSAR, основанной на применении QNA дескрипторов и самосогласованной регрессии [100][101][102][103][104][105][106][107][108][109][110]. …”

Section: интерпретация результатов прогноза Passunclassified

Computer-aided prediction of biological activity spectra for chemical compounds: opportunities and limitation

Филимонов

Druzhilovskiy

Lagunin

et al. 2018

BMCRM

126

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An essential characteristic of chemical compounds is their biological activity since its presence can become the basis for the use of the substance for therapeutic purposes, or, on the contrary, limit the possibilities of its practical application due to the manifestation of side action and toxic effects. Computer assessment of the biological activity spectra makes it possible to determine the most promising directions for the study of the pharmacological action of particular substances, and to filter out potentially dangerous molecules at the early stages of research. For more than 25 years, we have been developing and improving the computer program PASS (Prediction of Activity Spectra for Substances), designed to predict the biological activity spectrum of substance based on the structural formula of its molecules. The prediction is carried out by the analysis of structure-activity relationships for the training set, which currently contains information on structures and known biological activities for more than one million molecules. The structure of the organic compound is represented in PASS using Multilevel Neighborhoods of Atoms descriptors; the activity prediction for new compounds is performed by the naive Bayes classifier and the structure-activity relationships determined by the analysis of the training set. We have created and improved both local versions of the PASS program and freely available web resources based on PASS (http://www.way2drug.com). They predict several thousand biological activities (pharmacological effects, molecular mechanisms of action, specific toxicity and adverse effects, interaction with the unwanted targets, metabolism and action on molecular transport), cytotoxicity for tumor and non-tumor cell lines, carcinogenicity, induced changes of gene expression profiles, metabolic sites of the major enzymes of the first and second phases of xenobiotics biotransformation, and belonging to substrates and/or metabolites of metabolic enzymes. The web resource Way2Drug is used by over 18,000 researchers from more than 90 countries around the world, which allowed them to obtain over 600,000 predictions and publish about 500 papers describing the obtained results. The analysis of the published works shows that in some cases the interpretation of the prediction results presented by the authors of these publications requires an adjustment. In this work, we provide the theoretical basis and consider, on particular examples, the opportunities and limitations of computer-aided prediction of biological activity spectra.

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Section: интерпретация результатов прогноза Passunclassified

Computer-aided prediction of biological activity spectra for chemical compounds: opportunities and limitation

Филимонов

Druzhilovskiy

Lagunin

et al. 2018

BMCRM

126

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“…N , N ′-Dimethylthiourea was taken as a sulfur(-2)-containing ligand. The interaction of thiourea (TU) and its derivatives with metal ions has been the subject of several investigations because of the relevance of their binding sites to those in living systems. − Thiourea derivatives may coordinate to a metal ion with a variety of coordination modes, and they may exist in syn–syn, syn–anti, and anti–anti conformations . They are widely used in crystal engineering as tectons because of the reliability of the hydrogen bonding patterns that they define. , Thiourea forms noncentrosymmetric complexes when combined with inorganic salts resulting in enhanced NLO activity. − The photoluminescence (PL) spectra showed that emission is in the blue region for some synthesized crystals of the thiourea metal complexes with a little Stokes shift. − Alternatively, the red-colored PL emission with single peak maxima centered at 607 nm in the K(TU)Cl crystal and two emission bands at 358 and 547 nm in Zn(TU) 2 (CH 3 COO) 2 were detected.…”

Section: Introductionmentioning

confidence: 99%

Luminescent Zero-Dimensional Hybrid Lead Thiohalide Nanostructures for High Quantum Yield and Broadband Excitation

Головнев

Aleksandrovsky

Gerasimova

et al. 2021

ACS Appl. Nano Mater.

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Luminescent trans-[Pb(DMTU-S) 4 Cl 2 ] (DMTU: N,N′-dimethylthiourea) was designed and prepared via either mechanochemical or solvothermal methods, and the structures of DMTU and trans-[Pb(DMTU-S) 4 Cl 2 ] have been resolved using Xray single-crystal diffraction. Upon excitation over broadband covering the range from 450 to 250 nm, trans-[Pb(DMTU-S) 4 Cl 2 ] shows yellow-green emission peaking at 549 nm with a spectral width of 110 nm, which is assigned to the triplet−singlet transition of Pb 2+ ions within distorted heterogeneous S 4 Cl 2 octahedra. The broadband excitation comprised singlet−singlet transitions of Pb 2+ ions and energy transfer from orbitals involving those of organic ligands. Simultaneous analysis of the luminescent bandwidth and Stokes shift gives for Pb 2+ ions in S 4 Cl 2 octahedra the value of the Huang−Rhys parameter S = 4.25 and the energy of phonon involved in the formation of the luminescence spectrum of the order of 90 meV. Quantum yield as high as 91% is detected for excitation at 365 nm. This high quantum yield indicates the absence of noticeable concentration quenching at an average distance of 9.4 Å between the Pb 2+ ions within the structure of trans-[Pb(DMTU) 4 Cl 2 ]. The weak spin−orbit intersystem crossing is deduced from a high photoluminescence quantum yield (PLQY) value. Time dependent-density functional theory (TD-DFT) calculations of the nanocluster indicate the red shift of absorption bands in Pb(DMTU) 4 Cl 2 with respect to parent DMTU. The high-performance photoluminescence and stability demonstrated promising applications in photonics.

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“…Halide complexes of antimony represent a class of coordination compounds which, although being known for a long time, continues attracting attention. The members of this class feature ferroelectricity and ferroelasticity, biological activity, etc . Of special interest are the studies focused on the use of haloantimonates in photovoltaic devices .…”

Section: Introductionmentioning

confidence: 99%

Antimony(V) Bromide and Polybromide Complexes with N‐alkylated Quinolinium or Isoquinolinium Cations: Substituent‐dependent Assembly of Polymeric Frameworks

Adonin

Bondarenko

Novikov

et al. 2019

Zeitschrift anorg allge chemie

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QSAR studies on antimony(III) halide complexes with N-substituted thiourea derivatives

Cited by 15 publications

References 45 publications

Computer-aided prediction of biological activity spectra for chemical compounds: opportunities and limitation

Computer-aided prediction of biological activity spectra for chemical compounds: opportunities and limitation

Luminescent Zero-Dimensional Hybrid Lead Thiohalide Nanostructures for High Quantum Yield and Broadband Excitation

Antimony(V) Bromide and Polybromide Complexes with N‐alkylated Quinolinium or Isoquinolinium Cations: Substituent‐dependent Assembly of Polymeric Frameworks

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