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Tytuł:
FT-IR, 1H and 13C NMR QSAR and molecular docking study on some (E)-2-(2-((aryl)(phenyl)methylene) hydrazinyl)benzo[d]thiazoles
Autorzy:
Muthuvel, I.
Thirunarayanan, G.
Manikandan, S.
Powiązania:
https://bibliotekanauki.pl/articles/1066169.pdf
Data publikacji:
2019
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
(E)-2-(2-((aryl)(phenyl)methylene)hydrazinyl)benzo[d]thiazoles
Docking analysis
Hammett equation
IR spectra
NMR spectra
QSAR study
Schiff’s bases
Opis:
About six (E)-2-(2-((aryl)(phenyl)methylene)hydrazinyl)benzo[d]thiazoles have been synthesized and characterized by literature data. The infra-red stretching frequencies (ν, cm-1) of NH, CN, C=C and the NMR chemical shifts (δ, ppm) of NH, C=N and ipso carbons were assigned. These spectroscopic data were correlated for studying the QSAR employing Hammett equation with various Hammett substituent constants, Swain-Lupton’s F and R parameters using single and multi-regression analysis. From the results of regression analysis, the QSAR will be predicted by means of effects of substituents on the spectroscopic data of the functional group frequencies. The molecular docking character was evaluated by Schrodinger program, probing analogue docking in Topoisomerase enzymes. The crystallographic enzyme ligand complex (PDB entry 3TTZ) was obtained from the RCSB Protein Data Bank.
Źródło:
World Scientific News; 2019, 131; 54-74
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
QSAR study of amine collectors for iron ore reverse flotation
Autorzy:
Wang, Benying
Xu, Xinyang
Duan, Hao
Wang, Xinyang
Powiązania:
https://bibliotekanauki.pl/articles/110929.pdf
Data publikacji:
2019
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
QSAR
separation efficiency
reverse flotation
amine collectors
Opis:
In order to reveal the relationship between flotation behaviors of collectors and their structures, quantitative structure–activity relationship (QSAR) study about separation efficiency of quartz from hematite using amine collectors was performed. The genetic function approximation (GFA) algorithm was applied to generate the correlation models and model with acceptable R2 and Rcv2 (cross validated R-squared) correlation coefficients (R2=0.9666, Rcv2=0.9201) was developed. The model revealed that the Lowest Unoccupied Molecular Orbital (LUMO) energy of the molecule, the charge of nitrogen and the electronegativity of polar group were the major factors that affected the separation efficiency of collectors. The higher nitrogen charge, the larger electronegativity of polar group and the more positive of LUMO energy of amine collectors were, the higher separation efficiency would be.
Źródło:
Physicochemical Problems of Mineral Processing; 2019, 55, 5; 1059-1069
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis and Hammett spectral QSAR analysis of some (E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-ones
Autorzy:
Vijayakumar, S.
Manikandan, V.
Arulkumaran, R.
Christuraj, P.
Sundararajan, R.
Thirunarayanan, G.
Powiązania:
https://bibliotekanauki.pl/articles/1076503.pdf
Data publikacji:
2019
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
(E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-ones
IR
NMR spectra
QSAR study
UV
regression analysis
Opis:
About nine substituted (E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-ones have been synthesized by solvent-free method. These enones were analyzed by spectral techniques. The characteristic spectral frequencies were correlated through Hammett equation with Hammett substituent constants, F and R parameters using single and multi-regression analysis method. From the statistical analysis results, the quantitative structure activity relationships have been discussed by means of effects of substituents on the spectral frequencies.
Źródło:
World Scientific News; 2019, 115; 52-67
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Degradation mechanism study of amine collectors in Fenton process by quantitative structure-activity relationship analysis
Autorzy:
Wang, X.
Liu, W.
Duan, H.
Powiązania:
https://bibliotekanauki.pl/articles/110363.pdf
Data publikacji:
2018
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
amine collectors
Fenton process
QSAR
degradation mechanism
quantum chemistry
Opis:
In this study, advanced oxidation processes (AOPs), Fenton process, was applied to degrade ten amine collectors. The experimental results indicated that most of the tested amines could be removed rapidly and effectively at pH=4, while the degradation of quaternary ammonium compounds was less than others. To research the Fenton oxidation process, the degradation-rate constants of amine collectors were calculated by the pseudo-second order kinetic model, then which was used as the dependent variable to establish a quantitative structure activity relationship (QSAR) model. Meanwhile, 16 molecular structure descriptors and quantum mechanical parameters for amine collectors were simulated and analyzed by using Materials Studio software. The optimum QSAR model was established based on the partial least squares regression (PLS) method and confirmed by the statistics analysis. The model revealed that hydrogen bond acceptor (HBA) and the maximum values of electrophilic attack in C atom sites (f(-)c) were the major effect factors for the degradation-rate constants of amine collector.
Źródło:
Physicochemical Problems of Mineral Processing; 2018, 54, 3; 713-721
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Recent advances in computational chemistry for identification of ligands for biological receptors: interdisciplinary aspects
Autorzy:
Todorov, M.
Powiązania:
https://bibliotekanauki.pl/articles/1715.pdf
Data publikacji:
2018
Wydawca:
Uniwersytet Opolski. Instytut Nauk o Zdrowiu
Tematy:
computational chemistry
identification
ligand
biological receptor
nuclear receptor
human health
interdisciplinary aspect
QSAR method
Opis:
Background: Computational (in silico) methods, such as quantitative structure-activity relationships (QSARs) are already well recognized and used in many screening programs related to environmental, industrial and medical chemistry. The main idea of the QSAR is that there is a relationship between molecular structure and ultimate biological effect caused by a chemical compound. In this respect the approach could be used successfully for prediction of various biological endpoints caused by chemical compounds including receptor binding affinity. Aim of the study: In the current study the capabilities for structure-activity modelling incorporated in noncommercial software tool have been employed for investigating the binding effect of xenobiotics toward estrogen and human pregnane X receptor. Material and methods: The analysis was performed by making use of the non-commercial software platform QSAR Toolbox. This system allows application of a set of built-in models for different biological effects, and also allows incorporation of new models for other endpoints. Results: Two models have been applied for predicting the binding effect toward estrogen and human pregnane X receptors of a large number of chemicals collected in a single database of high practical concern. The results show that there are many chemicals which are able to bind the investigated receptors. Since those chemicals are encountered in the environment, they could be considered as potential threat for society. Conclusions: The obtained results could be used as initial step for further experimental testing of those chemicals in order to confirm their potential to harm biological systems in the body.
Źródło:
Medical Science Pulse; 2018, 12, 1
2544-1558
2544-1620
Pojawia się w:
Medical Science Pulse
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A DFT study or the relationship between the electronic structure and the antiplasmodial activity of a series of 4-anilino-2-trichloromethylquinazolines derivatives
Autorzy:
Anatovi, Wilfried
Kpotin, Gaston A.
Kuevi, Urbain A.
Houngue-Kpota, Alice
Atohoun, Guy S.
Mensah, Jean-Baptiste
Gómez-Jeria, Juan S.
Powiązania:
https://bibliotekanauki.pl/articles/1178269.pdf
Data publikacji:
2017
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
4-anilino-2-trichloromethylquinazolines
DFT
KPG method
QSAR
antiplasmodial
Opis:
A theoretical study of the relationships between the electronic structure and the antiplasmodial activity of a series of 4-anilino-2-trichloromethylquinazolines derivatives on plasmodium genes was carried out. The electronic structure of molecules was calculated at the B3LYP/6-31G(d,p) level with full geometry optimization. A statistically significant equation (R = 0.98, R² = 0.96, adj-R² = 0.94, F (12, 20) = 43.49 (p < 0.000001) and SD = 0.12) was obtained relating the variation of the biological activity with the variation of a set of local atomic reactivity indices. Based on the analysis of the results, a two-dimensional antiplasmodial pharmacophore was proposed. The process seems to be orbital and charge controlled.
Źródło:
World Scientific News; 2017, 88, 2; 138-151
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
QSAR study of infrared and nuclear magnetic resonance spectra of 1-(3-chloro-4-nitrophenyl)-2-(substituted benzylidene) hydrazines
Autorzy:
Ananthi, V.
Rajalakshmi, K.
Thiruarayanan, G.
Powiązania:
https://bibliotekanauki.pl/articles/1178520.pdf
Data publikacji:
2017
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
1-(3-chloro-4-nitrophenyl)-2-(substituted benzylidene) hydrazines
FeCl3/Bentonite
Hammett equation
IR and NMR spectra
QSAR study
Solvent-free synthesis
Opis:
Ten 1-(3-chloro-4-nitrophenyl)-2-(substituted benzylidene) hydrazines have been synthesized by FeCl3/Bentonite catalyzed solvent-free condensation of substituted phenyl hydrazine and aldehydes under microwave irradiation. The synthesized hydrazides are characterized by the physical constants, micro analysis and spectroscopic data. The assigned characteristic spectroscopic data of these 1-(3-chloro-4-nitrophenyl)-2-(substituted benzylidene) hydrazines were correlated with Hammett substituent constants, F and R parameters using Hammett equation through single and multi-regression analysis. With the results of statistical analysis results, the quantitative structure activity relationships were studied and finding the effect of substituents on the spectral data.
Źródło:
World Scientific News; 2017, 70, 2; 122-139
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Computational predictive mutagenicity of similar chemicals for anthraquinone, β-sitosterol and quercetin found in Alternanthera tenella by using QSAR modeling software
Autorzy:
Haque, Mahmudul
Bhakat, Ram Kumar
Bhattacharjee, Aloke
Talapatra, Soumendra Nath
Powiązania:
https://bibliotekanauki.pl/articles/1182926.pdf
Data publikacji:
2016
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
Allelopathy; Allelochemicals; Alternanthera tenella; Invasive species; Terrestrial ecosystem; Predictive Ames mutagenicity; QSAR modeling; T.E.S.T. software
Opis:
The present study aims to evaluate the mutagenic potential of secondary metabolites viz. anthraquinone, β-sitosterol and quercetin present in Alternanthera tenella and their related analogus compounds similar in their molecular structure. Nine similar putative allelochemicals analogus to each of anthraquninone, β-sitosterol and quercetin respectively were selected, a total of twenty seven similar chemicals were studied for mutagenicity prediction. Ames mutagenicity prediction was carried out by using T.E.S.T. (Toxicity Estimation Software Tool) of USEPA. All experimental metadata were obtained from Toxicity Benchmark and T.E.S.T. The results clearly indicated that the allelochemicals, anthraquinone and its related eight compounds were mutagenic positive except benzanthrone (mutagenic negative) but all experimental data were found mutagenic positive. β-sitosterol showed mutagenic negative in both experimental and predicted value. It’s three related compounds were mutagenic positive but rest six related compounds mutagenic negative in predicted value while in experimental data, seven compounds were found mutagenic positive and rest two mutagenic negative. In case of quercetin, both data were obtained mutagenic positive while in related compounds, seven compounds were found to be mutagenic positive and two compounds mutagenic negative in predicted value. All were found to be mutagenic positive in experimental metadata. Such findings poses a curiosity that are there any possibilities of conversion or substitution in the position of aromatic ring of allelochemicals when present in soil? Because allelopathy depends upon several environmental stressors and mutagenicity may be induced by allelochemicals. It is suggesting for future research to detect metabolic pathway and mechanism of allelochemicals formation in A. tenella in presence of toxins in soil and to validate with other available 2D and 3D softwares.
Źródło:
World Scientific News; 2016, 49, 2; 162-191
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Predictive acute toxicity comparison in Daphnia magna for common organic chemicals present in cosmetics by using two QSAR modeling softwares
Autorzy:
Talapatra, Soumendra Nath
Konar, Sarnali
Powiązania:
https://bibliotekanauki.pl/articles/1190143.pdf
Data publikacji:
2016
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
QSAR modelling
Cosmetic organic chemicals
T.E.S.T. and ECOSAR software
Predictive acute toxicity
Daphnia magna
Opis:
Different types of organic compounds, which are used in cosmetics from decades. The usage of cosmetic products are mainly by people in office, culture, festival, recreation etc. All of these chemicals are of synthetic origin. The present study aims to predict comparative acute toxicity as LC50 (median lethal concentration) values in Daphnia magna for common types of cosmetic compounds. The predictions of LC50 values were determined by using two QSAR modeling softwares, T.E.S.T. or Toxicity Estimation Software Tool and ECOSAR (Ecological Structure Activity Relationship), for established 23 types of chemicals commonly present in cosmetics. These two softwares help to predict of LC50 values by easy screening. In present result, predictive data with statistical interpretation (R2 or correlation coefficient values) were obtained easily in T.E.S.T. but not in ECOSAR and the statistical data interpretation was not found. Among all these chemicals, it was observed that major compounds are not toxic to D. magna except few chemicals viz. ascorbyl palmitate, triclosan, methyl triclosan and triclocarbon. Further researches are suggested to compare these predicted data with other available 2-dimentional and 3-dimentional softwares and these chemicals should be studied in combinations of cosmetic chemicals with this test model in vivo because they are major food sources for fish in freshwater ecosystem.
Źródło:
World Scientific News; 2016, 42; 101-118
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
QSAR modeling for prediction of acute toxicity and mutagenicity in different test models by established common phytochemicals present in Phyllanthus niruri
Autorzy:
Dhar, Shrinjana
Gupta, Kaushik
Talapatra, Soumendra Nath
Powiązania:
https://bibliotekanauki.pl/articles/1192089.pdf
Data publikacji:
2016
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
QSAR modeling
Common phytochemicals
Phyllanthus niruri
T.E.S.T. software
Predictive toxicity and mutagenicity
Opis:
In globe, Pyllanthus niruri is a well-established medicinal herb studied by many researchers, grown widely in many parts of West Bengal. The present study was aimed to predict the acute toxicity as LC50 in Daphnia magna and Pimephales promelas and rat oral LD50 value as well as Ames mutagenicity by using QSAR modeling software, T.E.S.T. (Toxicity Estimation Software Tool) for commonly found phytochemicals in Pyllanthus niruri. In present works, the data were obtained for LC50, few phytochemicals were toxic to D. magna and P. promelas and also mutagenic but rat oral LD50 determined less toxic. The present QSAR modeling work is suggesting that more researches should be required through experimental as well as predictive study with other prescribed software to know the mechanisms of toxicity and mutagenicity for these combined form of phytochemicals after separating each natural chemical from extract prior to drugs development for therapeutic usage.
Źródło:
World Scientific News; 2016, 37; 202-219
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Spectral Quantitative Structure activity relationships in 3-(substituted phenyl) bicyclo[2.2.1]hept-5-en-2-yl-(pyrene-1-yl) methanone derivatives
Autorzy:
Thirunarayanan, Ganesamoorthy
Powiązania:
https://bibliotekanauki.pl/articles/1191973.pdf
Data publikacji:
2016
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
2
3-Diarylbicyclo[2.2.1]-hept-5-ene-2-yl methanones; Greener synthesis
Correlation analysis
Hammett equation
IR and NMR spectra
QSAR study
Opis:
About nine titled compounds were synthesized by greener method and the purities of these methanones have been examined using their analytical and spectral data reported in literature. The infrared and NMR spectral data of these methanones were assigned and correlated with Hammett substituent constants, F and R parameters using single and multi-linear regression analysis. From the results of statistical analyses, the effects of substituents in terms of spectral quantitative structure activity on the spectral frequencies were studied.
Źródło:
World Scientific News; 2016, 50; 74-94
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis, Assessment of substituent effect and Antimicrobial activities of some substituted (E)-N-benzylidene-4H-1,2,4-triazol-4-amines
Autorzy:
Senbagam, R.
Rajarajan, M.
Vijayakumar, R.
Manikandan, V.
Balaji, S.
Vanangamudi, G.
Thirunarayanan, G.
Powiązania:
https://bibliotekanauki.pl/articles/1194005.pdf
Data publikacji:
2015
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
IR and NMR spectra
QSAR study
UV
antimicrobial study
heterocyclic Schiff bases
synthesis
Opis:
Schiff H., Justus Liebigs Annalen der Chemie. 131(1) (1864) 118-9. [2] Lau K. Y., Mayr A., Cheung K. K., Inorgnic Chimica Acta. 285 (1999) 223-232. [3] Shawali A. S., Harb N. M. S., Badahdah K. O., Journal of Heterocyclic Chemistry. 22 (1985) 1397-1403. [4] Gupta K. C., Sutar A. K., Coordination Chemistry Review. 252 (2008) 1420-1450. [5] Yuan M., Zhao F., Zhang W., Wang Z. M., Gao S., Inorgnic Chemistry. 46 (2007) 11235-42. [6] Nakaic T., Meddu S., Kurahashi T., Japan Patent. 7389932 (1973); Chemical Abstracts. 81(1974) 65182. [7] Quraishi Harion M. A., Sharma K., Journal of Materials Chemistry and Physics. 78 (2002) 18-21. [8] Ramesh S., Rajeshwari S., Elctrochimica Acta. 49 (2004) 811-820. [9] Colter R. J., Matzner M., Ring terming poly, Part B-1, ‘Heterocyclic Ring’ Academic, New Youk, (1972). [10] Popp. F. D., Journal of Organic Chemistry. 26 (1961) 1566-1568. [11] Rao X., Huang X., He L., Song J., Song Z., Shang S., Combinatorial Chemistry & High Throughput Screening. 15 (2012) 840-844. [12] Hadjipavlou-litina D. J., Geronikaki A. A., Letters in Drug Design & Discovery. 15 (1996) 199-206. [13] Tiwary M., Naik S. N., Tiwari D. K., Mittal P. K., Yadav S., Journal of vector Brone Diseases. 44 (2007) 198-204. [14] Solak N., Rollas S., Arkivoc. (2006) 173-181. [15] Wadher S. J., Puranik M. P., Karande N. A., Yeole P. G., International Journal of Pharm Tech Research 1 (2009) 22-33. [16] Cates A. L., Rasheed S. M., Pharmaceutical Research 6 (1984) 271-273. [17] Sakthinathan S. P., Suresh R., Mala V., Sathiyamoorthi K., Kamalakkannan D., Ranganathan K., John Joseph S., Vanangamudi G., Thirunarayanan G., International Journal of Scientific Research and Knowledge, 1(11) (2013) 472. [18] Sakthinathan S. P., Suresh R., Mala V., Sathiyamoorthi K., Kamalakkannan D., Ranganathan K., Arulkumaran R., Vijayakumar S., Sundararajan R., Vanangamudi G., Thirunarayanan G., International Letters of Chemistry, Physics and Astronomy. 6 (2013) 77. [19] Suresh R., Kamalakkannan D., Ranganathan K., Arulkumaran R., Sundararajan R., Sakthinathan S. P., Vijayakumar S., Sathiyamoorthi K., Mala V., Vanangamudi G., Thirumurthy K., Mayavel P., Thirunarayanan G., Spectrochim. Acta, 101A (2013) 239. [20] Arulkumaran R., Vijayakumar S., Sakthinathan S.P., Kamalakkannan D., Ranganathan K., Suresh R., Sundararajan R., Vanangamudi G., Thirunarayanan G., Journal of Chilean Chemical Society. 2 (2013) 58. [21] Thirunarayanan G., Gopalakrishnan M., Vanangamudi G., Spectrochemica Acta 67A (2007)1106-1112 [22] Swain C. G., Lupton E. C., Journal of American Chemical Society. 90 (1968) 4328-4337. [23] Bauer A. W., Kirby W. M. M., Sherris J. C., Truck M., American Journal of Clinical Pathology. 45 (1966) 493-498.
Źródło:
World Scientific News; 2015, 8; 176-191
2392-2192
Pojawia się w:
World Scientific News
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis, assessment of substituent effect and antimicrobial activities of some substituted (E)-Nbenzylidene- 5-bromopyridin-2-amines
Autorzy:
Senbagam, Rajamohan
Vanangamudi, Ganesan
Thirunarayanan, Ganesamoorthy
Powiązania:
https://bibliotekanauki.pl/articles/763969.pdf
Data publikacji:
2015
Wydawca:
Uniwersytet Marii Curie-Skłodowskiej. Wydawnictwo Uniwersytetu Marii Curie-Skłodowskiej
Tematy:
E-imines
UV
IR and NMR spectra
Spectral QSAR study
Antimicrobial activities
Opis:
A series of substituted (E)-N-benzylidene-5-bromopyridin-2-amine compounds have been synthesized from 5-bromo-2-aminopyridine with different substituted benzaldehydes. The structure of the adducts was confirmed by their physical constants, UV, IR and NMR spectral data. The observed UV absorption maximum λmaxC=N(nm), IR frequencies νC=N(cm-1), The 1H and 13C NMR δ(ppm) chemical shifts values have been correlated with Hammett substituent constants and F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effect of substituents on the spectral data has been studied. The antimicrobial activities of all synthesized imines have been studied using Bauer-Kirby method.
Źródło:
Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia; 2015, 70, 2
2083-358X
Pojawia się w:
Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Conformational Analysis, Substituent Effect and Structure activity Relationships of 16-Membered Macrodiolides
Autorzy:
Mazri, R.
Belaidi, S.
Kerassa, A.
Lanez, T.
Powiązania:
https://bibliotekanauki.pl/articles/412492.pdf
Data publikacji:
2014
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
macrodiolide
antibiotic
structure
ab intio
PM3
Lipinski rule and QSAR Properties
Opis:
Electronic structures, Conformational Analysis, effect of the substitution and structure activity Relationships for macrodiolides, have been studied by PM3 and ab initio methods. In the present work, the calculated values, namely net charges, bond lengths, MESP, dipole moments, electron-affinities, heats of formation, drug-likeness and QSAR properties, are reported and discussed in terms of the biological activity of macrodiolides.
Źródło:
International Letters of Chemistry, Physics and Astronomy; 2014, 14, 2; 146-167
2299-3843
Pojawia się w:
International Letters of Chemistry, Physics and Astronomy
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Possible computational filter to detect proteins associated to influenza A subtype H1N1
Autorzy:
Polanco, Carlos
Buhse, Thomas
Castañón-González, Jorge
Samaniego, José
Powiązania:
https://bibliotekanauki.pl/articles/1039197.pdf
Data publikacji:
2014
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
Polarity Index Method
influenza A virus subtype H1N1
drug design
QSAR method
Opis:
The design of drugs with bioinformatics methods to identify proteins and peptides with a specific toxic action is increasingly recurrent. Here, we identify toxic proteins towards the influenza A virus subtype H1N1 located at the UniProt database. Our quantitative structure-activity relationship (QSAR) approach is based on the analysis of the linear peptide sequence with the so-called Polarity Index Method that shows an efficiency of 90% for proteins from the Uniprot Database. This method was exhaustively verified with the APD2, CPPsite, Uniprot, and AmyPDB databases as well as with the set of antibacterial peptides studied by del Rio et al. and Oldfield et al.
Źródło:
Acta Biochimica Polonica; 2014, 61, 4; 693-698
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
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