Although the salt bridge is strongest among all known noncovalent molecular interactions, no comprehensive studies have been conducted to date examine its role and significance in drug design. Thus, a systematic study of biological systems reported herein, with broad analysis publicly available data from Protein Data Bank, DrugBank, ChEMBL, GPCRdb. The results revealed distance angular preferences as well privileged motifs bridges ligand–receptor complexes, which could be used design...

Recent investigations have shown serotonin's stimulatory effect on several types of cancers and carcinoid tumors. Nowadays there has been a significant increase in interest 5-HT7 5-HT5A receptors the context cancer treatment. The possible role 5-HT6R pathogenesis progression glioma remains an interesting relatively unexplored issue. We developed new group long-chain 2-aminoquinazoline sulfonamides as multifunctional serotonin receptor ligands, focused 5-HT6R. chosen was further evaluated for...

The interaction between a drug molecule and its carrier’s components is an important factor which influences the release profile. For this purpose, molecular dynamics (MD) may be in silico tool can help to understand mechanism of loading/release. aim work explain effect interactions different types terpenes, namely perillyl alcohol, forskolin, ursolic acid, nanoemulsion droplet core, on by means experimental theoretical studies. basic was composed caprylic/capric triglyceride as oil phase,...

The dopamine D4 receptor (D4R) is a promising therapeutic target in widespread diseases, and the search for novel agonists antagonists appears to be clinically relevant. mechanism of binding (R) varies. In present study, we conducted an in-depth computational teasing out key similarities differences modes, complex dynamics, energies D4R antagonists. dynamic network method was applied investigate communication paths between ligand (L) G-protein site (GBS) human D4R. Finally, fragment...

Recently, a computational approach combining structure–activity relationship library containing pairs of halogenated ligands and their corresponding unsubstituted (called XSAR) with QM-based molecular docking binding free energy calculations was developed used to search for amino acids frequently targeted by halogen bonding, also known as XB hot spots. However, the analysis ligand–receptor complexes bonds obtained provides limited ability study role significance bonding in biological...

Trazodone, a well-known antidepressant drug widely used throughout the world, works as 5-hydroxytryptamine (5-HT2) and α1-adrenergic receptor antagonist serotonin reuptake inhibitor. Our research aimed to develop new method for synthesis of trazodone its derivatives. In known methods derivatives, organic toxic solvents are used, time varies from several dozen hours. shows that derivatives can be successfully obtained in presence potassium carbonate reaction medium microwave field few...

Abstract Complexes of colchiceine with monovalent cation perchlorates and iodides have been obtained characterized by spectroscopic methods. DFT studies reveal that the dihedral angle ω 1‐1a‐12‐12a , crucial for colchicine biological mechanism action, is, binding to tubulins depends on diameter complexed metal cation. Biological tests indicated no antifungal properties (it was active only toward A.pullulans ), in contrast its derivative—(colchiceine). Complexation cations improved...

Migrations and Wintering of the Kestrel ( Falco tinnunculus ) in Poland In Poland, is an uncommon bird during winter time. It rarely winters eastern part country; however, reported numbers regular wintering cases increase towards south-west. The aims this study were: to analyse area Kestrels nesting compare distances covered by birds migrating for first time their life movements following years, determine origin Poland. material analysis comprised 171 recoveries ringed or recorded but abroad...

The regioselectivity of metathesis reactions trisubstituted vinylsilanes H2C═CHSiR3 (SiR3 = SiCl3, SiCl2Me, SiClMe2, SiMe3, Si(OEt)3) with the second-generation ruthenium alkylidene complex has been studied theoretically, by density functional theory (DFT), and experimentally. DFT results indicate that cycloreversion is rate-determining step formation a thermodynamically stable methylidene PhCH═CHSiR3 generally preferred. However, process can be also governed relative stabilities...

The 5-HT1A receptors are an important biological target in the treatment of CNS diseases. Recently, their importance context non-CNS disease entities has also been postulated. In light these reports, we designed a new group urea derivatives N-aryl-N'-aryl-/(thio)ureido-/sulfamoylamino-derivatives alkyl/alkylcarbamoyl piperazines as 5-HT1AR ligands, focusing on increasing receptor selectivity. We made structural modifications three areas molecule. course our research, obtained ligand with...

Classical extraction methods used for isolation of active substances from plant material are expensive, complicated and often environmentally unfriendly. The ultrasonic assistance micelle-mediated method (UAMME), based on green chemistry principles, seems to be an interesting alternative. This work aimed find a connection between the chemical structure non-ionic surfactants efficiency process. effect hydrophobic chain length number ethoxy groups quality Bidens tripartite extracts was...

To determine the cross-sectional association between eating behavior in terms of three-factor questionnaire (TFEQ) and adiposity measures.

The serotonin 5-HT6 receptor (5-HT6R), expressed almost exclusively in the brain, affects Cdk5 signaling as well mTOR pathway. Due to association of 5-HT6R with pathways involved cancer progression, we decided check usefulness ligands treatment CNS tumors. For this purpose, a new group low-base was developed, belonging arylsulfonamide derivatives cyclic arylguanidines. selected molecules also tested for their antiproliferative activity on astrocytoma (1321N1) and glioblastoma (U87MG, LN-229,...

The complexes of selected long-chain arylpiperazines with homology models 5-HT1A, 5-HT2A, and 5-HT7 receptors were investigated using quantum mechanical methods. molecular geometries the ligand-receptor firstly optimized Our own N-layered Integrated Orbital Mechanics (ONIOM) method. Next, fragment orbitals method an energy decomposition analysis scheme (FMO-EDA) was employed to estimate interaction energies in binding sites. results clearly showed that orthosteric sites studied serotonin...

Classical extraction methods used for an isolation of active substances from the plant material are expensive, complicated and often environmentally unfriendly. The ultrasonic assistance micelle-mediated method (UAMME) seems to be interesting alternative. aim this work was compare efficiency water solutions three non-ionic surfactants: C9-11 Pareth-5, PPG-6 Steareth-7 PPG-4 Laureth-5 in UAMME Bidens tripartita. Subsequently, obtained extracts were separated into two immiscible phases, a...

Abstract This article described a process for the preparation of Fe 3 O 4 nanocatalyst modified with Mn(II), Cu(II) and Zn(II) ions immobilised catalase. The effectiveness description ion sorption was compared four equilibrium models: Langmuir, Freundlich, Redlich–Peterson Sips. proposed models allow both single- multi-component sorption. results were also verified by DFT analysis. Langmuir model describing single-component extended systems best fit represented metal on . maximum capacity...

Vascular endothelial growth factor receptor 2 (VEGFR2) is a key in the angiogenesis process. The VEGFR2 expression upregulated many cancers so this an important target for anticancer agents. In present paper, we analyse interactions of several dimeric indazoles, previously investigated activity, with amino acids binding pocket. Using docking method and MD simulations as well theoretical computations (SAPT0, PIEDA, semi-empirical PM7), confirmed that these azoles can efficiently bind into...

A series of carboxamide and sulfonamide alkyl (p-xylyl benzyl) 1-(2-methoxyphenyl)piperazine (o-OMe-PhP) 1-(2,3-dichlorophenyl)piperazine (2,3-DCPP) analogs were prepared tested for their affinity to bind serotonin 5-HT1A /5-HT6 /5-HT7 dopamine D2 receptors. This chemical modification let us explore the impact replacement by group on changes. In both o-OMe-PhP 2,3-DCPP series, relative activities carboxamides versus sulfonamides toward receptors show similar trends. Varied or particular...