10 documents found, page 1 of 1
Synthesis, in silico Study and Antileishmanial Evaluation of New Selenides Deri...
Huang,Min-Fu N.; Luis,José A. S.; Silva,Alison P. da; Rocha,Juliana C.; Lima,Tatjana K. S.; Scotti,Marcus T.; Scotti,Luciana; Oliveira,Rafael F. deThis study describes a virtual screening performed for two series of selenides (28 compounds), derived from N-phenylacetamides chlorides and 7-chloro-quinoline, to determine their potential for leishmanicidal activity against Leishmania amazonensis and Leishmania donovani. Seven compounds were predicted as potential leishmanicides; therefore, they were synthesized from elemental selenium, as a precursor for the...
Design, Synthesis and Antifungal Activity of New Schiff Bases Bearing 2-Aminoth...
Luna,Isadora S.; Neves,Wendell W.; Lima-Neto,Reginaldo G. de; Albuquerque,Amanda P. B.; Pitta,Maíra G. R.; Rêgo,Moacyr J. B. M.; Neves,Rejane P.Seventeen Schiff bases bearing 2-aminothiophene derivatives were designed and synthesized using molecular simplification. The resulting compounds (4a-4q) were evaluated for their in vitro antifungal activity against dermatophytes. Prediction of their druglikeness and pharmacokinetic properties, establishment of their structure-activity relationships (SAR), and cytotoxic evaluation of the most active compounds w...
Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti
Monte,Zenaide S.; Navarro,Daniela M. A. F.; Aguiar,Júlio C. R. O. F.; Nascimento,Jessica S.; Scotti,Marcus T.; Scotti,Luciana; Barros,Renata P. C.The present study investigated the activity of pyrimidine derivatives against Aedes aegypti. Two compounds, 3c and 3d showed excellent larvicide activity. Additionally, quantitative structure-activity relationship (QSAR) models were built using multiple-linear regression and partial least squares with descriptors generated from Dragon and VolSurf+ software, respectively. The best model is obtained with multiple...
Virtual Screening of Secondary Metabolites of the Family Velloziaceae J. Agardh...
Pinheiro,Anderson A. V.; Barros,Renata P. C.; Assis,Edileuza B. de; Maia,Mayara S.; Araújo,Diego I. A. F. de; Sales,Kaio A.; Scotti,LucianaThe objective of this work was to carry out a bibliographic survey of secondary metabolites isolated from the Velloziaceae family, creating a bank of compounds. After the bank was created, four prediction models for potentially active compounds against pathogenic microorganisms (Candida albicans, Escherichia coli, Pseudomonas aeruginosa and Salmonella sp.) were obtained trying to identify which metabolites woul...
A QUÍMICA DE PRODUTOS NATURAIS DO BRASIL DO SÉCULO XXI
Berlinck,Roberto G. S.; Borges,Warley de S.; Scotti,Marcus T.; Vieira,Paulo C.The chemistry of natural products in Brazil has experienced a rapid development during the 21st century, with a diversification of lines of research, methodological approaches, exploration of diverse natural sources for the isolation of secondary metabolites and establishment of several multidisciplinary initiatives. These topics are critically discussed, evidencing achievements and new challenges to be faced f...
Improvement of Solubility and Antifungal Activity of a New Aminothiophene Deriv...
Eleamen,Giovanna R. A.; Costa,Silvana C. da; Lima-Neto,Reginaldo G.; Neves,Rejane P.; Rolim,Larissa A.; Rolim-Neto,Pedro J.; Moura,Ricardo O.This study aimed to prepare a complex of 2-hydroxypropyl-β-cyclodextrin (HP-β-CD) and 6CN10, a poorly water soluble 2-aminothiophene derivative with antifungal properties, by freeze-drying technique. The complex was characterized by thermal analysis, infrared/Raman spectroscopy, X-ray diffraction and scanning electron microscopy. In addition, we used the data of the phase solubility study, 1H, and 2D NMR spectr...
Self-organizing maps and VolSurf approach to predict aldose reductase inhibitio...
Scotti,Luciana; Fernandes,Mariane B.; Muramatsu,Eric; Pasqualoto,Kerly F. M.; Emereciano,Vicente de P.; Tavares,Leoberto C.; Silva,Marcelo Sobral daAldose Reductase (AR) is the polyol pathway key enzyme which converts glucose to sorbitol. High glucose availability in insulin resistant tissues in diabetes leads into an accumulation of sorbitol, which has been associated with typical chronic complications of this disease, such as neuropathy, nephropathy and retinopathy. In this study, 71 flavonoids AR inhibitors were subjected to two methods of SAR to verify...
Chemometric analysis of ESIMS and NMR data from Piper species
Yamaguchi,Lydia F.; Freitas,Giovana C.; Yoshida,Nidia C.; Silva,Renata A.; Gaia,Anderson M.; Silva,Adalberto M.; Scotti,Marcus T.The metabolomic profiling based on the application of multivariate analysis (principal component analysis, PCA) of positive mode electrospray ionization mass spectrometric (ESIMS) and ¹H nuclear magnetic resonance (NMR) data of crude extracts highlighted some species characterized by lignans (P. solmsianum, P. truncatum and P. cernuum), neolignans (P. regnellii) and chromenes (P. gaudichaudianum). A specific an...
Self-organizing maps in chemotaxonomic studies of Asteraceae: a classification ...
Emerenciano,Vicente P.; Barbosa,Karina O.; Scotti,Marcus T.; Ferreira,Marcelo J.P.Flavonoids have shown good chemical markers for Asteraceae. In this paper, 4,700 occurrences of flavonoids (about 800 compounds) were considered in an expert system developed for taxonomic purposes. Through the use of Self-Organizing Maps (SOM) phylogenetic relationships among the subfamilies and tribes of Asteraceae were established. These taxa were classified on the basis of their occurrences and oxidation pa...
Computer-aided prediction of 125Te and 13C NMR chemical shifts of diorgano tell...
Emerenciano,Vicente P.; Diego,Dennis G.; Ferreira,Marcelo J. P.; Scotti,Marcus T.; Rodrigues,Gilberto V.; Comasseto,João V.This work describes a method to predict the 125Te and 13C NMR chemical shifts of diorgano tellurides based in a three-dimensional approach. For that, a collection of 150 compounds were selected from the literature and had their geometry optimized using the PM3 semi-empirical method. From this data, the structures were coded by the FOCOS program which described the chemical environment for each atom present in t...