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- Volume 14, Issue 8, 2017
Letters in Drug Design & Discovery - Volume 14, Issue 8, 2017
Volume 14, Issue 8, 2017
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A Two QSAR Way for Antidiabetic Agents Targeting Using α-Amylase and α-Glucosidase Inhibitors: Model Parameters Settings in Artificial Intelligence Techniques
Background: This work showed the use of 0-2D Dragon molecular descriptors in the prediction of α-amylase and α-glucosidase inhibitory activity. Methods: Several artificial intelligence techniques are used for obtaining quantitative structure-activity relationship (QSAR) models to discriminate active (inhibitor) compounds from inactive (non-inhibitor) ones. The machine learning methodologies such as support vector machine, a Read More
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3D-QSAR, Topomer CoMFA, Docking Analysis, and ADMET Predictio n of Thioether Pleuromutilin Derivatives as Antibacterial Agents
Authors: Zhen Wang, Zhi Wang and Li Ping ChengBackground: Thioether pleuromutilin derivatives play a dominant role in the epidemic of bacterial resistance to antibacterial agent, and the novel antibacterial compounds would exhibit fresh mechanism of function. Objective: The aim of this study was to determine the connection between thioether pleuromutilin derivatives and 50S ribosomal protein L3, discovering more potent and selective molecules. Methods: We used t Read More
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Copper Complexes of 8-Aminoquinoline and Uracils as Novel Aromatase Inhibitors
Background: Currently, aromatase inhibitors (AIs) have been developed for the treatment of breast cancers and other estrogen-related conditions. However, searching for more and new classes of AIs is being investigated. 8-Aminoquinoline (8AQ) is an interesting scaffold to be explored. In particular, 8AQ as its mixed ligands (5-nitrouracil, 5Nu and 5-iodouracil, 5Iu) metal complexes are potential compounds to be studied. O Read More
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3,4-Dihydropyrimidin-2(1H)-one C5 Amides as Inhibitors of T NFα Production: Synthesis, Biological Evaluation and Molecular Modeling
Background: Regulation of pro-inflammatory cytokines especially TNFα can have therapeutic effects in inflammatory diseases and this approach has attracted much attention for drug discovery for diseases such as rheumatoid arthritis. Objective: In the present contribution, 16 derivatives of 3,4-dihydropyrimidin-2(1H)-one(thione) C5 amide were synthesized and their anti-inflammatory activities were investigated. Methods: W Read More
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Acetaminophen (Paracetamol) Facilitated Extinction Lear ning in Contextual Fear Conditioned Rats
Authors: Neelam Zaman, Hammad Ahmad, Mobasher Ali Abid, Nisar-ur-Rahman, Talat Roome and Ghulam AbbasBackground: The endogenous cannabinoid system (eCB) has been shown to play an important role in the extinction of aversive memories. AM404, the metabolite of paracetamol, was shown to enhance eCB signaling. Objective: The present study was designed to pre-clinically evaluate the effectiveness of paracetamol against Post-traumatic stress disorder (PTSD). Methods: Contextual Fear conditioning (CFC) was used as an Read More
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Effects of Tetrahydroxystilbene Glucoside on Liver P450 Enzym e Expressions in Lipopolysaccharide-induced Dopamine Neuronal Dama ge Rats
Authors: Guo-Qing Wang, Yan-Zhen Zhou, Jia-Wei Tian, Jing-Shan Shi, Jie Liu and Feng ZhangBackground: Tetrahydroxystilbene glucoside (TSG), the main active ingredient derived from the dried tubor root of Polygonum multiflorum, presents different pharmacological activities such as anti-oxidant and anti-inflammation. Recent studies indicated that TSG produced neuroprotection against Parkinson's disease (PD). However, few researches focusing on the effects of TSG on the liver cytochrome P450 (Cyp) enzyme expressio Read More
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New N'-Arylidene-2-[(4-Nitrophenyl)Piperazın-1-yl]Acetohydrazide Derivatives: Synthesis and Anticancer Activity Investigation
Authors: Leyla Yurttas, Zafer A. Kaplancikli and Sennur Gorgulu-KahyaogluBackground: Compounds bearing ortho-hydroxy N-acyl hydrazone moiety have been reported with high anticancer activity acting by increasing the enzymatic activity of procaspase-3 in cancer cells and therefore inducing apoptosis in some tumour models. Methods: Considering this subunit's proclivity for anticancer activity we have synthesized novel N'-arylidene-2-[(4-nitrophenyl)piperazin-1-yl]acetohydrazide derivatives (3a-3 Read More
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Novel Ferulic Acid-donepezil Hybrids as Multifunctional Agents for th e Treatment of Alzheimer's Disease with Butyrylcholinesterase, Amyloid- β, Antioxidant and Neuroprotective Properties
Authors: Tianping Li, Wanli Pan, Keren Wang, Wenmin Liu, Qianwen Ma and Zhipei SangBackground: A series of ferulic acid-donepezil hybrids were designed, synthesized and evaluated as multifunctional agents for Alzheimer's disease (AD) in vitro. Methods: Among the synthesized compounds, compound TM-I-3 acted as an antioxidant (1.1eq of Trolox), showed the highest BuChE inhibitory activity with IC50 value of 3.4 ± 0.21 μM, the result of molecular provided a possible mechanism for its unexpected inhibitory Read More
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Synthesis, Anti-inflammatory and Molecular Docking Study of Schiff Bases Containing Methanesulphonyl Pharmacophore
Background: A series of 5-(arylideneamino)-1H-pyrazole-4-carbonitriles 8a-h was synthesized via reaction of triethylorthoformate 1 with malononitrile 2 in presence of acetic anhydride to give ethoxymethylenemalononitrile 3. Compound 3 was reacted with 4-methanesulfonylphenylhydrazine 4 to give 5-amino-1H-pyrazole-4-carbonitrile 5 that condensed with different aromatic aldehydes 6a-h i Read More
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Synthesis, Antibacterial, Antifungal, Antimycobacterial Activity Evaluation of Novel 1,2,4-triazole Derivatives Bearing 4-Aminophenyl Moiety
Authors: Betul Kaya Cavusoglu, Leyla Yurttas, Meral Y. Cankilic and Zafer A. KaplancikliBackground: In this work, 2-[[5-(4-aminophenyl)-4-(4-substituted phenyl)-4H-1,2,4-triazol-3-yl]thio]-1-(4-substituted phenyl)ethan-1-one derivatives (1-15) and 2-[[5-(4-aminophenyl)-4-(4-substituted phenyl)-4H-1,2,4-triazol-3-yl]thio]-N-(4-substituted phenyl)acetamide derivatives (15-30) were synthesized using 4-aminobenzohydrazide as starting material. Methods: These compounds were screened to determine their antimicro Read More
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Molecular Docking and Structure Activity Relationship Studies of NSAIDs. What do they Reveal about IC50?
More LessBackground: The cyclooxygenase (COX) enzymes are important biological targets for non-steroidal anti-inflammatory (NSAID) drugs because they can inhibit the prostaglandin synthesis during the inflammatory process. Although COX enzymes are structurally well characterized, accurate ligand docking studies are challenging due to their varied structural and chemical properties. Methods: We conducted molecular docking studie Read More
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Molecular Docking, 3D-QSAR and Structural Optimization of Indole Biphenylcarboxylic Acids as PPARγ Antagonists
Authors: Xin Liu, Yu-Ze Zhang, Zhi Jing, Wen-Qing Jia, Shu-Qing Wang, Wei-Ren Xu and Xian-Chao ChengBackground: Recent studies indicated that indole biphenylcarboxylic acids exhibited antidiabetic properties in diet-induced obese mice through antagonism of PPAR.γ Objective and Method: In order to explore structure activity relationship and the interactions with PPARγ, thus finding new active compounds, we carried on some researches by molecular docking and 3D-QSAR studies. We also explored structure activity relati Read More
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Benzopentathiepine Derivative, 8-(Trifluoromethyl)-1,2,3,4,5-Benzopentathiepin- 6-Amine Hydrochloride (TC-2153), as a Promising Antidepressant of New Generation
Background: Depressive disorders are among four leading causes of burden among the most disabling medical illnesses and antidepressant drugs (AD) occupying leading positions in the worldwide pharmaceutical market. However, typical AD show prolonged delay, refractory and adverse side effects. Methodology: The review analyzes experimental data and theoretical models of possible antidepressant effect of benzopentathi Read More
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Volumes & issues
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Volume 21 (2024)
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Volume 20 (2023)
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Volume 19 (2022)
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Volume 18 (2021)
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Volume 17 (2020)
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Volume 16 (2019)
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Volume 15 (2018)
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Volume 14 (2017)
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Volume 13 (2016)
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Volume 12 (2015)
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Volume 11 (2014)
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Volume 10 (2013)
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Volume 9 (2012)
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Volume 8 (2011)
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Volume 7 (2010)
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Volume 6 (2009)
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Volume 5 (2008)
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Volume 4 (2007)
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Volume 3 (2006)
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Volume 2 (2005)
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Volume 1 (2004)
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