23366-83-8Relevant academic research and scientific papers
Efficient identification of novel anti-glioma lead compounds by machine learning models
Agnes, Jonathan Paulo,Andrade, Carolina Horta,Delgobo, Marina,Ferreira, Sabrina Baptista,Gomes, Marcelo do Nascimento,Henriques Donza, Marcio Roberto,Neves, Bruno Junior,Ribeiro de Souza Neto, Lauro,Senger, Mario Roberto,Silva-Junior, Floriano Paes,Zanotto-Filho, Alfeu,Gon?alves, Rosangela Mayer
, (2020)
Glioblastoma multiforme (GBM) is the most devastating and widespread primary central nervous system tumor. Pharmacological treatment of this malignance is limited by the selective permeability of the blood-brain barrier (BBB) and relies on a single drug, temozolomide (TMZ), thus making the discovery of new compounds challenging and urgent. Therefore, aiming to discover new anti-glioma drugs, we developed robust machine learning models for predicting anti-glioma activity and BBB penetration ability of new compounds. Using these models, we prioritized 41 compounds from our in-house library of compounds, for further in vitro testing against three glioma cell lines and astrocytes. Subsequently, the most potent and selective compounds were resynthesized and tested in vivo using an orthotopic glioma model. This approach revealed two lead candidates, 4m and 4n, which efficiently decreased malignant glioma development in mice, probably by inhibiting thioredoxin reductase activity, as shown by our enzymological assays. Moreover, these two compounds did not promote body weight reduction, death of animals, or altered hematological and toxicological markers, making then good candidates for lead optimization as anti-glioma drug candidates.
Regioselective synthesis of nitrofuran containing novel spiropyrrolidine library through 1,3-dipolar cycloaddition reactions
Mallya, Sahana,Kalluraya, Balakrishna,Girisha
, p. 527 - 531 (2015)
A novel series of nitrofuran containing spiropyrrolidines has been synthesized with high regioselectivity in moderate to excellent yields via 1,3-dipolar cycloaddition reaction of azomethine ylides with various substituted chalcones.
Design, synthesis, and biological evaluation of 4-(5-nitrofuran-2-yl)prop- 2-en-1-one derivatives as potent antitubercular agents
Tawari, Nilesh R.,Bairwa, Ranjeet,Ray,Rajan,Degani, Mariam S.
experimental part, p. 6175 - 6178 (2010/11/19)
Based on stereoelectronic feature analysis using density functional theory (DFT) at B3LYP/3-21G level, a series of 4-(5-nitrofuran-2-yl)prop-2-en-1-one derivatives with low LUMO energies (90/CC50: >1800). Thus, this study shows the potential of stereoelectronic property analysis in developing improved nitroaromatics as antitubercular agents.
