antibacterial activity and qsar modeling of natural

A structure-activity relationship study of flavonoids as

A structure-activity relationship study of flavonoids as

The QSAR model could be used to predict the antibacterial activity of flavonoids which could lead to natural compounds having important use in food and medical industry.sp.info Tree-Based QSAR Model for Drug Repurposing in the Nov 28, 2020 · Analysis (LDA) and discrete indexes was used to create a QSAR (Quantitative Structure-Activity Relationship) model to predict antibacterial activity against Escherichia coli. The model consists on a hierarchical decision tree in which a discrete index is sp.info Insights into the molecular properties underlying Jul 09, 2021 · The best QSAR model developed in the study can be used as a screening tool to predict the (level of) activity of new antibacterial agents against Gram-positive bacteria. References 1.sp.info QSAR modeling of benzoxazole derivatives as withdrawing group favourable for the antibacterial activity. The quantitative structure activity relationship study provides important structural insights in designing of potent antibacterial agents. Keywords:Benzoxazoles, antimicrobial activity, quantitative structure activity relationship (QSAR).


			Structure-Based Classification of Antibacterial Activity

Structure-Based Classification of Antibacterial Activity

Jun 07, 2002 · The aim of this study was to develop a simple quantitative structure−activity 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 sp.info QSAR Study of Antimicrobial 3-Hydroxypyridine-4-one and 3 Dec 02, 2008 · 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 [1–5].QSAR models are mathematical equations constructing a relationship between chemical structures and biological activities.sp.info Synthesis, Antibacterial Evaluation, and QSAR of Caffeic Preliminary quantitative structure-activity relationship (QSAR) analyses confirmed that certain structural characteristics, such as a median linear carbon chain and the presence of electron withdrawal substituents at the para position of the aromatic ring, help potentiate antibacterial activity. 1.sp.info Synthesis, characterization, antibacterial evaluation, 2D Sep 25, 2020 · The strong negative correlation between antibacterial activity of different bacterial species and IC50 of DNA-binding assay supported that the compounds retained higher activity to bacterial growth possess the lowest IC50 of DNA-binding activity hence higher interaction with DNA as described in Table 3. The 2D QSAR model was performed to compounds with experimentally obtained pIC50 values for


			In-vitro antimicrobial and quantitative structure activity

In-vitro antimicrobial and quantitative structure activity

The antibacterial activity of ten natural monoterpenes namely (camphene, camphor, carvone, fenchone, geraniol, limonene, linalool, menthone, menthol, and thymol) were evaluated in vitro against four plant pathogenic bacteria Agrobacterium tumefaciens, Erwinia carotovora, Corynebacterium fascians, and Pseudomonas solanacearum using broth microdilution and agar dilution techniques as a minimumsp.info Synthesis and QSAR modeling 1-[3-methyl-2-(aryldiazenyl)-2 Sep 27, 2012 · Antimicrobial screening and QSAR studies Studies on in vitro antimicrobial activity of 1-[3-Methyl-2-(aryldiazenyl)-2H-aziren-2-yl]ethanones (6a–6o). The newly synthesized 1-[3-methyl-2-(aryldiazenyl)-2H-aziren-2-yl]ethanone derivatives 6a–6o were evaluated for their in vitro antibacterial activity against Escherichia coli ATCC 13607, Pseudomonas diminuta MTCC 3361, Staphylococcus sp.info Regression Modeling and Virtual Screening of Natural The obtained model is used for the in-house data containing 175 molecules. The screening result is justified through literature survey in which, at least, 13 compounds listed in the top 20 compounds are shown to have the antibacterial activity. Machine learning using descriptors suggested for “electronic-structure informatics (ESI)” is carried out to establish a regression model for antibacterial activity of 60 natural sp.info Synthesis, Antibacterial, Antioxidant Activity and QSAR The qualitative structure–antibacterial activity relationships (QSAR) were studied using physicochemical and quantum-chemical parameters with the ab initio Hartree–Fock 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


			Novel 2-arylbenzothiazole DNA gyrase inhibitors:Synthesis

Novel 2-arylbenzothiazole DNA gyrase inhibitors:Synthesis

The QSAR study indicated that the structural feature that governs the anti-microbial activity for the newly synthesized benzothiazole derivatives is their structural hydrophilic-lipophilic balance what agrees with the chemical intuition where this balance governs their cellular absorption and so their antimicrobial activity.sp.info Experimental and QSAR of Acetophenones as Antibacterial Experimental and QSAR of Acetophenones as Antibacterial Agents. Ponnurengam Malliappan Sivakumar. The first author wishes to dedicate his work to his guide Prof MD on the occassion of his Birthday. Search for more papers by this author sp.info Application of 'inductive' QSAR descriptors for Dec 31, 2004 · Few antibacterial QSAR studies have been reported up to date, which could either distinguish compounds possessing antibacterial activity from all other chemicals, or numerically reproduce antibacterial potencies in the series of closely related chemical analogues.sp.info 1. Introduction - HindawiThe fused ring system of substituted indolylpyrimidines is remarkably effective as antitumor and antibacterial activity [11, 12]. The QSAR method requires data collection from the same laboratory experiment, molecular descriptor selection, QSAR model development and finally model validation.


			Studies on the EC50 of Natural Monoterpenes as Fungal

Studies on the EC50 of Natural Monoterpenes as Fungal

Background:Monoterpenes are the main constituents of the essential oils obtained from plants. These natural products offered wide spectra of biolsp.info

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