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antibacterial activity and qsar modeling of natural

antibacterial activity and qsar modeling of natural

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(PDF) Antibacterial Properties of Polyphenols

Apr 18,2019·the antibacterial activity of polyphenols in QSAR models were correlated with the physico-chemical surface properties of bacterial cells surface,a very preliminary study of their surface12345NextUsing SAR and QSAR analysis to model the activity and A set of 78 quinolone derivatives were used in a structure-activity study to identify structural features correlating with antibacterial activity.Distinct combinations of functional properties were identified for Gram-negative and Gram-positive bacteria.3-D Quantitative structure-activity relation

Antibacterial Properties of Polyphenols Characterization

Antibacterial Properties of Polyphenols Characterization and QSAR (Quantitative Structure-Activity Relationship) Models.Besides their established antioxidant activity,many phenolic compounds may exhibit significant antibacterial activity.Antibacterial activity and QSAR modeling of natural antibacterial activity.The results showed that the MICs depended on the bioassay test and the bacterial reduction rate increased with the increase of the concentration.Geraniol and thymol showed the highest potent activity among the tested monoterpenes against four plant pathogenic bacteria.The QSAR models showed excellent agreementApplication of Inductive QSAR Descriptors for Keywords QSAR,inductive descriptors,antibacterial peptides,antibiotics.Introduction QSAR models for antibiotic activity QSAR studies of antibiotic activity represent an emerging and exceptionally important topic in the area of computed-aided drug design.

Application of QSAR models in analysis of antibacterial

27 Application of QSAR models in analysis of antibacterial activity of some benzimidazole derivatives against Sarcina lutea Sanja O.Podunavac-Kuzmanovi,Dragoljub D.Cvetkovi,Lidija R.Jevri,Nataa U.Uzelac University of Novi Sad,Faculty of Technology,Novi Sad,SerbiaAuthor Mohamed E.I.Badawy,Entsar I.RabeaPublish Year 2016QSAR modeling of anti-invasive activity of organic Oct 15,2006·A number of natural products have been found to exhibit cytotoxic activity against tumor cell lines. The authors developed a QSAR model by using a topological results in successive prediction of HIV-1 protease inhibitory activity of substituted tetrahydropyrimidinones,32 antibacterial activity of 3-aryloxazolidine-2-one,33 the binding Biological Activities and 3D QSAR Studies of a Series of Aug 04,2006·PLS Analysis for Antibacterial Activity of Natural Coumarins Using VolSurf Descriptors.QSAR Combinatorial Science 2009,28 (8) ,785-789.DOI 10.1002/qsar.200860189.Kelly C Peach,Roger G Linington.

Cited by 14Publish Year 2006Author Alan R.Katritzky,Minati Kuanar,Dimitar A.Dobchev,Dimitar A.Dobchev,Barbara W.A.Vanhoecke,MaUsing SAR and QSAR analysis to model the activity and

A set of 78 quinolone derivatives were used in a structure-activity study to identify structural features correlating with antibacterial activity.Distinct combinations of functional properties were identified for Gram-negative and Gram-positive bacteria.3-D Quantitative structure-activity relationCited by 25Publish Year 2015Author Mariya A.Toropova,Aleksandar M.Veselinovi,Jovana B.Veselinovi,Duica B.Stojanovi,Andrey ASynthesis,Antibacterial,Antioxidant Activity and QSAR antibacterial activity relationships (QSAR) were studied using the physicochemical and quantum-chemical parameters of the ab initio HartreeFock model at the RHF/6-31G level of theory.A good qualitative correla-tion between predicted physicochemical parameters (log P and polar surface area (PSA)) and antibacterial activity has been found.DOISerbia - QSAR modeling of antibacterial activity of QSAR modeling of antibacterial activity of some benzimidazole derivatives Podunavac-Kuzmanovi Sanja O.,Cvetkovi Dragoljub D.A quantitative structure-activity relationship (QSAR) study has been carried out for training set of 12 benzimidazole derivatives to correlate and predict the antibacterial activity of studied compounds against Gram

In silico Antibacterial Activity Modeling Based on the

Indeed,various in silico approaches have been employed in the construction of quantitative structure-activity relationship (QSAR) models for the prediction of antibacterial activity,13,16-22 with greater emphasis on ligand-based classification methods.The QSAR models can be categorized as local,global and universal models.Inhibitory Effect of Natural Phenolic Compounds on In addition,the mathematical model obtained from QSAR leads us to predict the antifungal activity from the molecular properties of the phenolic compounds.The characteristic of the antifungal activity identified in the present report may be useful for the control of toxicogenic fungi and constitutes an important contribution in the search of Previous123456NextApplication of QSAR models in analysis of antibacterial 27 Application of QSAR models in analysis of antibacterial activity of some benzimidazole derivatives against Sarcina lutea Sanja O.Podunavac-Kuzmanovi,Dragoljub D.Cvetkovi,Lidija R.Jevri,Nataa U.Uzelac University of Novi Sad,Faculty of Technology,Novi Sad,Serbia

QSAR Analysis of Antibacterial and Antifungal Activity

The present study is focused on the chemometric QSAR analysis of antifungal and antibacterial activity of novel 2-morpholinoquinoline analogs and their molecular structure described by in silico molecular descriptors.The results of anti fungal activity have taken into account Aspergillus fumigatusQSAR MODELING OF ANTIBACTERIAL ACTIVITY OF SOME Abstract.A quantitative structure-activity relationship (QSAR) study has been carried out for a training set of 12 benzimidazole derivatives to correlate and predict the antibacterial activity of studied compounds against Gram-negative bacteria Pseudomonas aeruginosa.QSAR MODELING OF ANTIBACTERIAL ACTIVITY OF SOME QSAR MODELING OF ANTIBACTERIAL ACTIVITY OF SOME

QSAR Modeling and Design of Cationic Antimicrobial

Title QSAR Modeling and Design of Cationic Antimicrobial Peptides Based on Structural Properties of Amino Acids VOLUME 15 ISSUE 4 Author(s):Yuanqiang Wang,Yuan Ding,Haixia Wen,Yong Lin,Yong Hu,Ya Zhang,Qingyou Xia and Zhihua Lin Affiliation:(Qingyou Xia) Institute of Sericulture and Systems Biology,Southwest University,Chongqing 400716,P.R.China.QSAR Study of Antimicrobial 3-Hydroxypyridine-4-one and 3 1.Introduction.Quantitative structure activity relationships (QSAR) studies,as one of the most important areas in chemometrics,give information that is useful for molecular design and medicinal chemistry [15].QSAR models are mathematical equations constructing a relationship between chemical structures and biological activities.QSAR and Pharmacophore Modeling of Natural andA QSAR study was developed in order to model the antioxidant activity,specifically the radical scavenger activity (RSA),of 26 di(hetero)arylamines' derivatives of benzo[b]thiophenes.

QSAR and Pharmacophore Modeling of Natural and

Singh et al.[104] reported QSAR and pharmacophore modeling of a series of natural and synthetic prodiginines having antimalarial activity against both chloroquine sensitive D6 and multi-drug QSAR modeling of synthesized 3-(1,3-benzothiazol-2-yl) 2 Mar 27,2011·Present communication elicits the designing and synthesis of 3-(1,3-benzothiazol-2-yl) 2-phenyl quinazolin-4(3H)-ones as potential antibacterial agents.A number of substituted 2-amino benzothiazoles,2-amino-5-[(E)-phenyl diazenyl] benzoic acid,and 2-phenyl-4H benzo[d] [1,3] oxazin-4-one were synthesized as the precursor substrates.The compounds were synthesized in excellentQSAR modeling of the antimicrobial activity of peptides as The statistical quality of QSAR for the antibacterial activity of peptides for the external validation set was n = 7,r 2 = 0.8067,s = 0.248 (split 1); n = 6,r 2 = 0.8319,s = 0.169 (split 2); and n = 6,r 2 = 0.6996,s = 0.297 (split 3).The stated statistical parameters favor the presented QSAR models in comparison to 2D and 3D descriptor

Quantitative sequenceactivity modeling of antimicrobial

Oct 17,2014·The treatment of infections caused by multi-drugs resistant bacteria and fungi is a particular challenge.Whereas cationic antimicrobial peptides (CAPs) are considered as promising drug candidates for treatment of such superbugs,recent studies have focused on design of those peptides with increased bioavailability and stability against proteases.In between,applications of theSANJA O.QSAR MODELING OF ANTIBACTERIALEngineering Chemistry,A quantitative structure-activity relatiFaculty of Technology,University of Novi Sad,Novi Sad,Serbia SCIENTIFIC PAPER UDC 547.78:579.6 DOI 10.2298/CICEQ100405050P QSAR MODELING OF ANTIBACTERIAL ACTIVITY OF SOME BENZIMIDAZOLE DERIVATIVES onship (QSAR) study has been carried outSANJA O.QSAR MODELING OF ANTIBACTERIALEngineering Chemistry,A quantitative structure-activity relatiFaculty of Technology,University of Novi Sad,Novi Sad,Serbia SCIENTIFIC PAPER UDC 547.78:579.6 DOI 10.2298/CICEQ100405050P QSAR MODELING OF ANTIBACTERIAL ACTIVITY OF SOME BENZIMIDAZOLE DERIVATIVES onship (QSAR) study has been carried out

Screening,synthesis,and QSAR research on cinnamaldehyde

According to the best QSAR model,the screening,synthesis,and antibacterial activity of three cinnamaldehyde-amino acid Schiff compounds were reported.The experiment value of antibacterial activity demonstrated that the new compounds possessed excellent antibacterial activity that was comparable to that of ciprofloxacin.Structure-Based Classification of Antibacterial Activity The aim of this study was to develop a simple quantitative structureactivity relationship (QSAR) for the classification and prediction of antibacterial activity,so as to enable in silico screening.To this end a database of 661 compounds,classified according to whether they had antibacterial activity,and for which a total of 167 physicochemical and structural descriptors were calculated Structure-Based Classification of Antibacterial Activity The aim of this study was to develop a simple quantitative structureactivity relationship (QSAR) for the classification and prediction of antibacterial activity,so as to enable in silico screening.To this end a database of 661 compounds,classified according to whether they had antibacterial activity,and for which a total of 167 physicochemical and structural descriptors were calculated

Synthesis and QSAR modeling of novel benzimidazolo

Molecular descriptors were used to derive QSAR models between antibacterial activity and structural properties.QSAR study suggested the need of a bulky group to enhance the antibacterial activity in these series of compounds.PMID 22920153 [PubMed - indexed for MEDLINE] MeSH Terms.Anti-Bacterial Agents/chemical synthesis* Anti-Bacterial Synthesis,Antibacterial,Antioxidant Activity and QSAR The qualitative structureantibacterial activity relationships (QSAR) were studied using physicochemical and quantum-chemical parameters with the ab initio HartreeFock model at the RHF/6-31G level of theory using GAMESS interface in the ChemBio3D Pro 12 and molinspiration cheminformatics software.The 1,1-diphenyl-2-picrylhydrazyl (DPPH Synthesis,Antibacterial,Antioxidant Activity and QSAR The qualitative structureantibacterial activity relationships (QSAR) were studied using physicochemical and quantum-chemical parameters with the ab initio HartreeFock model at the RHF/6-31G level of theory using GAMESS interface in the ChemBio3D Pro 12 and molinspiration cheminformatics software.The 1,1-diphenyl-2-picrylhydrazyl (DPPH

Synthesis,Antibacterial,Antioxidant Activity and

antibacterial activity relationships (QSAR) were studied using the physicochemical and quantum-chemical parameters of the ab initio HartreeFock model at the RHF/6-31G level of theory.A good qualitative correla-tion between predicted physicochemical parameters (log P and polar surface area (PSA)) and antibacterial activity has been found.Synthesis,antibacterial evaluation and QSAR studies of 7 QSAR study on the synthesized molecules tested for their antibacterial activity was performed using multiple linear regression method.Generated models revealed a decrease in HOMO energy as favorable descriptor for determining and predicting the antibacterial activity of the synthesized compounds.Synthesis,antibacterial studies,and molecular modeling Antibacterial activity of synthesized compounds.All the synthesized compounds aj were examined for antibacterial activity.Among these,compounds f,g,i,and j exhibited high activity against S.aureus; compounds a,b,e,and c showed moderate activity against S.aureus.

Synthesis,antimicrobial,anticancer,antiviral

describing the antimicrobial activity of synthesized compounds. Isatin is a natural product found in a number of plants,possesses antibacterial (Karthikeyan et al.,2010),antifungal 2.6.1.Development of multi-target QSAR model,,. Tree-Based QSAR Model for Drug Repurposing in the 2.1.Tree-Based QSAR Model 2.1.1.Compound Selection and Index Calculation A total of 82 molecules (Supplementary Material,Tables S1 and S2) belonging to the quinolone family of antibacterial compounds were selected and divided into two groups,43 compounds with proven antibacterial activity and 39 compounds described as inactive against E.coli.Two different antibacterial activities against We hereby report QSAR studies of 1,3-disubstituted-1H-naphtho[1,2-e][1,3]oxazines synthesized in recent study [3].To the best of our knowledge,this is the first report on the correlation of molecular descriptors with the antimicrobial activity of 1,3-disubstituted-1H-naphtho[1,2-e][1,3]oxazines.MATERIALS AND METHODS


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