Drug design
Drug design based on natural products.
... DRUG DESIGN BASED ON NATURAL PRODUCTS. In the area of drug discovery, natural products represent a myriad of templates for new lead ...a drug; it is much more likely that a medicinal chemistry ...
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Chalcone Derivatives: Promising Starting Points for Drug Design
... to design and develop novel and more effective drug ...the design of new chalcone derivatives with improved biological ...guiding drug design, the considerable amount of biological data ...
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Strategy of molecular simplification in rational drug design: the discovery of a new cardioactive agent.
... STRATEGY OF MOLECULAR SIMPLIFICATION IN RATIONAL DRUG DESIGN: THE DISCOVERY OF A NEW CARDIOACTIVE AGENT. In this article are described examples of the successful use of molecular simplification strategy in ...
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A relational learning approach to Structure-Activity Relationships in drug design toxicity studies.
... A preliminary dissection of the rules into its individual conditions can help shedding light on their validity and, hence, predictive power. For example, while tautomerism alone cannot be regarded as a potentially ...
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Sialic acids: from the comprehension of their involvement in biological processes to antiinfluenza drug design.
... SIALIC ACIDS – FROM THE COMPREHENSION OF THEIR INVOLVEMENT IN BIOLOGICAL PROCESSES TO ANTIINFLUENZA DRUG DESIGN. Sialic acids are nine-carbon carbohydrates that occur widely in nature and occupy the ...
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Molecular modeling: a tool for rational drug design in medicinal chemistry.
... RATIONAL DRUG DESIGN IN MEDICINAL CHEM- ...as drug cells macromolecules ...puter-assisted drug design universally employed in pharmaceutical research laboratories to obtain more ...
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Recent Advances and Perspectives in Cancer Drug Design
... In the hit identification step, experimental and computational techniques can be used, such as high-throughput screening (HTS) and virtual screening (VS), respectively (Moffat et al. 2014, Bhinder and Djaballah 2014). ...
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Protein-protein interactions as a strategy towards protein-specific drug design: the example of ataxin-1.
... A main challenge for structural biologists is to understand the mechanisms that discriminate between molecular interactions and determine function. Here, we show how partner recognition of the AXH domain of the ...
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Drug design for ever, from hype to hope
... mechanism of protein–ligand recognition would be unravelled and would thus allow what ever since has been called structure-based drug design has never looked so clear and promising as at that particular ...
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Structure based drug design for the discovery of promising inhibitors of human Bcl-2 and Streptococcus
... Nowadays, drug research is predominantly dependent on biological targets, genetic studies, transgenic animal models, molecular biology, gene technology and protein science 6 ...the drug discovery process, ...
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The importance of metabolism in drug design.
... THE IMPORTANCE OF METABOLISM IN DRUG DESIGN. It is widely recognized that pharmacokinetic optimization needs to be addressed early in drug discovery to reduce the high failure rate in bringing drugs ...
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The latentiation process in drug design.
... Estes pró-fármacos são menos ativos per se ou inativos quando com- parados à molécula matriz e devem sofrer reação hidrolítica (química ou enzimática) para liberar a porção ativa.. A s[r] ...
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Unbalance Quantitative Structure Activity Relationship Problem Reduction in Drug Design
... of drug molecules can be predicted by Quantitative Structure Activity Relationship (QSAR) models, which overcome the disadvantage of high cost and long cycle by employing traditional experimental ...of drug ...
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Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors
... Vadivelan et al. (2011) developed a work where po- tential anti-HIV lead compounds could be generated by analogue based design studies using 3D-QSAR and pharmacophore models. A training set of 36 molecules was ...
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Chemical patterns of proteasome inhibitors: lessons learned from two decades of drug design
... Abstract: Drug discovery now faces a new challenge, where the availability of experimental data is no longer the limiting step, and instead, making sense of the data has gained a new level of importance, propelled ...
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Anti-inflammatory drug design by molecular hybridization approach
... The design of new drugs with better physiochemical properties, adequate absorption, distribution, metabolism, and excretion, effective pharmacologic potency and lacking toxicity remains is a ...
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Respiration, oxidative phosphorylation, and uncoupling protein in Candida albicans
... the design of new chemotherapeutic ...for drug design) could lead to increased production of reactive oxygen species, dysfunction of Candida mitochondria, and possibly to oxidative cell ...
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Rev. Bras. Psiquiatr. vol.31 número4
... memory, drug abuse, alcohol intake, and ...neuropharmaceutical drug design for the diagnosis and treatment of a wide variety of central nervous system (CNS) ...
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An integrated in silico approach to design specific inhibitors targeting human poly(a)-specific ribonuclease.
... specific drug design targeting PARN, an unequivocally specific platform was designed for the development of selective modulators focusing on the unique structural and catalytic features of the ...rational ...
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Computational drug discovery for the Zika virus
... Structure-based drug design (SBDD) is a very useful approach when the biological target is known, and its 3D structure is available. Based on the target 3D structural information, SBDD methods can assist ...
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