because of participation in many aspects of human life, and due to oxidation-sensitive characteristics of dopamine (da) and arachidonoyl dopamine (aa-da), the necessity of biocompatible carrier to keep them against oxidation is of importance. in this work, we explored the putative binding sites of da and aa-da to -lactoglobulin (blg) as potent carrier. docking results identified the binding si...

background hymenodictyon excelsum is a medicinal plant traditionally used for tumor treatment as it contains phytochemicals of anthraquinone and coumarin class. objectives the aim of the present study was to unfold the therapeutic value of selected phytocompounds of hymenodictyon excelsum in prostate cancer. materials and methods eight phytochemicals were selected based on the literature search...

disposition and transportation of anticancer drugs by human serum albumin (hsa) affects their bioavailability, distribution and elimination. in this study, the interaction of a set of anticancer drugs with hsa was investigated by molecular dynamics and molecular docking simulations. the drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. ...

aromatase inhibitors (ais) as effective candidates have been used in the treatment of hormone-dependent breast cancer. in this study, we have proposed 300 structures as potential ais and filtered them by lipinski’s rule of five using druglito software. subsequently, they were subjected to docking simulation studies to select the top 20 compounds based on their gibbs free energy changes and also...

in this report, we describe a procedure for in-silico design of a novel haloalkane dehalogenase protein that exhibits luciferase property which can be potentially used in biosensor applications. from a pdb blast search, the selected haloalkane dehalogenase (pdb code: 1ede) had a close structural homology with a lucifearse (pdb code: 2psj chain a) sharing an identity of 33%. initially, the amino...

studying the interaction of pharmaceutical ionic liquids with human serum albumin (hsa) can help investigating whether or not ionic liquid formation can enhance pharmacological profile of the discrete ingredients. in this respect, in the present work, the interactions of benzalkonium ibuprofenate, as a well-known active pharmaceutical ionic liquid, benzalkonium chloride, and also sodium ibuprof...

the interactions between platinum complexes and human serum albumin (hsa) play crucial roles in the distribution, metabolism, and activity of platinum-based anticancer drugs. octahedral platinum (iv) complexes represent a significant class of anticancer agents that display molecular pharmacological properties different from cisplatin. in this study, the interaction between two pt(iv) complexes ...

ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...

The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...

objective(s): recently, phthalimide derivatives were designed based on ameltolide and thalidomide as they possess a similar degree of anticonvulsant potency due to their phenytoin-like profile. the ability of phthalimide pharmacophore to interact with neuronal voltage-dependent sodium channels was studied in the batrachotoxin affinity assay. therefore, in the present study, a series of 19 compo...