Search results for "Molecular topology"
showing 10 items of 58 documents
New antifungals selected by molecular topology.
1999
Abstract Molecular topology has been applied to find the new lead antimycotic compounds. Among the selected compounds stands out 3,3′-(4,4′ - Biphenylene)bis(2,5-diphenyl-2H-tetrazolium chloride), Benztropine mesylate and Dicyclopentamethylenethiuram disulphide, with minimum inhibitory concentrations between 1.6 and 2 μg / mL.
Application of molecular topology to the prediction of antifungal activity for a set of dication-substituted carbazoles, furans and benzimidazoles
2003
In this paper, the endpoint is the application of molecular topology to the search of QSAR relations into a group of dicationsubstituted carbazoles, furans and benzimidazoles, all showing antifungal activity against C. albicans. Mathematical and statistical methods such as linear regression and discriminant analysis, are used to goal. The obtained results clearly show a high efficiency of the formalism on the prediction and classification of antifungal activity. 83% of the compounds showing MIC , 10 mg/ml (active group) are correctly classified, whilst 100% overall accuracy is achieved for those compounds showing MIC . 100 mg/ml (inactive group). q 2003 Elsevier Science B.V. All rights rese…
Proton coordination by polyamine compounds in aqueous solution
1999
Abstract The present article is concerned with proton transfer reactions in aqueous solution of open-chain, macrocyclic and macropolycyclic or cage compounds having nitrogen atoms as protonation sites in the molecular framework, although several compounds with additional different donors will be considered. The main purpose of this review is to collect some significant examples of proton transfer processes in order to show how the electronic properties and molecular topology of polyamines affect the thermodynamic parameters of their protonation equilibria.
Biodegradability Prediction of Fragrant Molecules by Molecular Topology
2016
Biodegradability is a key property in the development of safer fragrances. In this work we present a green methodology for its preliminary assessment. The structure of various fragrant molecules is characterized by computing a large set of topological indices. Those relevant to biodegradability are selected by means of a hybrid stepwise selection method to build a linear classifier. This model is compared with a more complex artificial neural network trained with the indices previously found. After validation, the models show promise for time and cost reduction in the development of new, safer fragrances. The methodology presented could easily be adapted to many quasi-big data problems in R…
New cytostatic agents obtained by molecular topology
1996
Abstract Four new cytostatic compounds have been obtained by computer aided selection based on Molecular Connectivity, a topological approach to molecular structural study. Three of them, namely tetracycline, doxycycline and piromidic acid are well known antibiotic agents, and the fourth, carminic acid, is an innocuous colorant. Although no previous report of activity was found, on the used cell lines, for any of the selected compounds, carminic acid may be considered a new lead one since no structure-related cytostatic molecules have been reported in the literature. These results are interesting for two reasons: First, new potential low-toxicity anticancer drugs show to be a possible thera…
Application of molecular topology in the prediction of new compounds with anti-trypanosomal cytotoxic activity
2021
La enfermedad de Chagas es una antropozoonosis parasitaria de transmisión mayoritariamente vectorial. Si bien afecta principalmente a América, constituye una de las mayores enfermedades desatendidas a nivel mundial. Solamente dos fármacos con un alto grado de toxicidad se encuentran disponibles para su tratamiento, por lo que es preciso aunar esfuerzos en pos del desarrollo de nuevas drogas antitripanosomales eficaces y con escasos efectos adversos. En este estudio, se aplicó la topología molecular para el desarrollo de un modelo QSAR capaz de predecir la actividad citotóxica antitripanosomal de un grupo de 39 compuestos. El modelo desarrollado mediante análisis lineal discriminante permiti…
Some Relationships between Molecular Energy-Topology and Symmetry
2001
Molecular Topology (M.T.) has demonstrated its efficiency in the prediction of many experimental parameters. The application of the topological indices to the prediction of pharmacological properties, and, above all, to its inverse problem, the drug design, is particularly interesting [1,2]. Several attempts to explain the reasons of such efficiency have been carried out [3,4]. So far, we are not close to a definitive answer.
Molecular connectivity as a relevant new tool for predicting analytical behavior: A survey of chemiluminescence and chromatography
2005
Abstract We present a critical presentation and discussion on molecular connectivity applied to analytical fields, giving special attention to predicting the chemiluminescent behavior of pharmaceuticals and pesticides. Molecular connectivity has been largely applied to predict the therapeutic effects of pharmaceuticals and rarely to predictions in analytical chemistry – basically to chromatographic processes and recently to liquid-phase chemiluminescence.
Prediction of the chemiluminescent behaviour of phenols and polyphenols.
2002
Abstract A paper from this laboratory ‘J. Anal. Chem. 73 (2001) 4301’ was recently published and dealing with the first attempt to apply molecular connectivity calculations to predict a chemical property with analytical usefulness; namely, the chemiluminescent behaviour of substances when react with common strong oxidants in liquid phase. In the present work, the usefulness of molecular topology on the search for new chemiluminescent compounds is clearly demonstrated. The proposed discriminant equation, represented a success of 92.7% in the prediction. The present paper is the further step from the cited paper; it is dealing on the application of molecular connectivity calculations (former …
Modeling Drug-Induced Anorexia by Molecular Topology
2012
Molecular topology (MT) has demonstrated to be a very good technique for describing molecular structures and to predict physical, chemical, and biological properties of compounds. In this paper, a topological-mathematical model based on MT has been developed for identifying drug compounds showing anorexia as a side effect. An external validation (test set) has been carried out, yielding over an 80% correct classification in the active and inactive compounds. These results reinforce the role of MT as a potential useful tool for predicting drug side effects.