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ChemT, an open-source software for building template-based chemical libraries IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Daniel, Pedro O.M.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and...
Tipo: Article Palavras-chave: Mushrooms; Nutraceuticals; Breast cancer; Molecular Docking; AutoDock4.
Ano: 2011 URL: http://hdl.handle.net/10198/6231
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Probing the Pharmacological Parameters, Molecular Docking and Quantum Computations of Plant Derived Compounds Exhibiting Strong Inhibitory Potential Against NS5 from Zika Virus BABT
Rasool,Nouman; Jalal,Amir; Amjad,Adnan; Hussain,Waqar.
ABSTRACT Zika virus (ZIKV) is known for microcephaly and neurological disease in humans and the nonstructural proteins of ZIKV play a fundamental role in the viral replication. Among the seven nonstructural proteins, NS5 is the most conserved and largest protein. Two major functional domains of NS5 i.e. methyltransferase (MTase) and RNA-dependent RNA polymerase (RdRp) are imperative for the virus life cycle and survival. The present study explicates the inhibitory action of phytochemicals from medicinal plants against NS5 from ZIKV, leading to the identification of potential inhibitors. The crystal structure of the protein is retrieved from RCSB protein data bank. A total of 2035 phytochemicals from 505 various medicinal plants are analysed for their...
Tipo: Info:eu-repo/semantics/article Palavras-chave: ZIKV-NS5; Phytochemicals; Molecular Docking; DFT calculations.
Ano: 2018 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132018000100324
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