quantitative structure activity relationship and docking studies on imidazole derivatives as p-glycoprotein inhibitors
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Three-dimensional quantitative structure–activity relationship and docking studies in a series of anthocyanin derivatives as cytochrome P450 3A4 inhibitors
The cytochrome P450 (CYP)3A4 enzyme affects the metabolism of most drug-like substances, and its inhibition may influence drug safety. Modulation of CYP3A4 by flavonoids, such as anthocyanins, has been shown to inhibit the mutagenic activity of mammalian cells. Considering the previous investigations addressing CYP3A4 inhibition by these substances, we studied the three-dimensional quantitative...
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Background Xanthone derivatives have a wide range of pharmacological activities, such as those involving antibacterial, antiviral, antimalarial, anthelmintic, anti-inflammatory, antiprotozoal, and anticancer properties. Among these, we investigated the anticancer properties of xanthone. This research aimed to analyze the biological activity of ten novel xanthone derivatives, to investigate the ...
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PDE3s belong to the phosphodiesterases family, where the PDE3A isoform is the major subtype in platelets involved in the cAMP regulation pathway of platelet aggregation. PDE3A inhibitors have been designed as potential antiplatelet agents. In this work, a homology model of PDE3A was developed and used to obtain the binding modes of bicyclic heteroaromatic pyridazinones and pyrazolones. Most of ...
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N a g a k u m a r B h a r a t h a m e t a l. N a g a k u m a r B h a r a t h a m , K a v i t h a B h a r a t h a m ,
متن کاملMolecular docking studies on DMDP derivatives as human DHFR inhibitors
Molecular docking is routinely used for understanding drug-receptor interaction in modern drug design. Here, we describe the docking of 2, 4-diamino-5-methyl-5-deazapteridine (DMDP) derivatives as inhibitors to human dihydrofolate reductase (DHFR). We docked 78 DMDP derivates collected from literature to DHFR and studied their specific interactions with DHFR. A new shape-based method, LigandFit...
متن کاملQuantitative Structure-Activity Relationship Study on Thiosemicarbazone Derivatives as Antitubercular agents Using Artificial Neural Network and Multiple Linear Regression
Background and purpose: Nonlinear analysis methods for quantitative structure–activity relationship (QSAR) studies better describe molecular behaviors, than linear analysis. Artificial neural networks are mathematical models and algorithms which imitate the information process and learning of human brain. Some S-alkyl derivatives of thiosemicarbazone are shown to be beneficial in prevention and...
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عنوان ژورنال:
research in pharmaceutical sciencesجلد ۷، شماره ۵، صفحات ۰-۰
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