Ligand similarity

The structures of the compounds were elucidated from the elemental analysis data and spectroscopic studies. The azo-oxime metal complexes were also characterized by XRD, magnetic moment, molar conductivity, and thermal analyses. Elemental analyses of the chelates suggested that the metal to ligand ratio was 1:2. It was found that the ligand acts as a bidentate bending through the phenolic oxygen and nitrogen atom of the C=N-OH group similar to most oximes.

17p langthannam 29-12-2021 15 0   Download

Molecular recognition in proteins occurs due to appropriate arrangements of physical, chemical, and geometric properties of an atomic surface. Similar surface regions should create similar binding interfaces. Effective methods for comparing surface regions can be used in identifying similar regions, and to predict interactions without regard to the underlying structural scaffold that creates the surface.

22p viwyoming2711 16-12-2020 15 1   Download

Many computational approaches have been used for target prediction, including machine learning, reverse docking, bioactivity spectra analysis, and chemical similarity searching. Recent studies have suggested that chemical similarity searching may be driven by the most-similar ligand.

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Detecting similar ligand-binding sites in globally unrelated proteins has a wide range of applications in modern drug discovery, including drug repurposing, the prediction of side effects, and drug-target interactions. Although a number of techniques to compare binding pockets have been developed, this problem still poses significant challenges.

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Despite continued efforts using chemical similarity methods in virtual screening, currently developed approaches suffer from time-consuming multistep procedures and low success rates. We recently developed a machine learning-based chemical binding similarity model considering common structural features from molecules binding to the same, or evolutionarily related targets.

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The use of transition metal complexes as appropriate analogues to cisplatin and similar anticancer drugs nowadays is of utmost importance. The inertness of Pt(IV), Pd(II), and Rh(III) complexes and the choosing of convenient ligands could offer a possible advantage in comparison to Pt(II) complexes.

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The dependences of mol-fractions i of the formed complexes [Cu2+ Eni] and of the reaction rate W on concentration of ligand En were determinated. The obtained results showed that the forms and catalytic activity of complexes [Cu2+ Eni] were similar to that of metal-polymer AN-221.

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On the basis of amino acid sequences and crystal structures of similar enzymes, it is proposed that Met95 of the heme-regulatedphosphodiesterase fromEscherichiacoli(EcDOS) acts as aheme axial ligand. Inaccordancewith this proposal, the Soret and visible optical absorption and magnetic circular dichroism spectra of the Fe(II) complexes of the Met95Ala and Met95Leu mutant proteins indicate that these complexes are five-coordinated high-spin, suggesting that Met95 is an axial ligand for the Fe(II) complex. ...

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Complexometric titrations many metals form complex with a ligand: Cu++ + NH3 ⇔ Cu(NH3)++ Cu(NH3)2+ + NH3 ⇔ Cu (NH3)22+ Cu (NH3)22+ + NH3 ⇔ Cu (NH3)32+ Cu (NH3)32+ + NH3 ⇔ Cu (NH3)42+ Kf1 Kf2 Kf3 Kf4 Zn (NH3) complexes vs lg NH3 α .• theoretically could titrate Zn with ammonia • stepwise Kf very similar • difficult to know stoichiometry • to ensure all one form, need excess NH3 • titration never gives good equivalence point • can’t use monodentate ligand to titrate metals Titrations with EDTA • • • • use multidentate ligands e.g.

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Proteinase 3 and neutrophil elastase are serine proteinases of the polymor-phonuclear neutrophils, which are considered to have both similar localiza-tion and ligand specificity because of their high sequence similarity. However, recent studies indicate that they might have different and yet complementary physiologic roles.

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Glucokinase (GK) is the central player in glucose-stimulated insulin release from pancreatic b-cells, and catalytic activation by a-D-glucose binding has a key regulatory function. Whereas the mechanism of this activation is well understood, on the basis of crystal structures of human GK, there are no similar structural data on ATP binding to the ligand-free enzyme and how it affects its conformation.

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Viral Adhesins (See also Chap. 161) All viral pathogens must bind to host cells, enter them, and replicate within them. Viral coat proteins serve as the ligands for cellular entry, and more than one ligand-receptor interaction may be needed; for example, HIV uses its envelope glycoprotein (gp) 120 to enter host cells by binding to both CD4 and one of two receptors for chemokines (designated CCR5 and CXCR4). Similarly, the measles virus H glycoprotein binds to both CD46 and the membrane-organizing protein moesin on host cells.

5p thanhongan 07-12-2010 73 4   Download