Ligand Lab Report

Once in the program Element and C was selected under the Builder Window, then center of the View1: New window was clicked to make a CH4 molecule appear.

8. ISBN: 0-558-05245-2 Virtual ChemLab: General Chemistry, Student Lab Manual/Workbook, V. 2.5, Third Edition, by Brian F. Woodfield and

To stabilize the structure, the negative bromide was introduced via backside attack and made an anti product.

1H NMR (CDCl3, 500 MHz) δ ppm: 5.97(1H, br. s, H-13a), 5.65 (1H, br. s, H-13b), 4.72(1H, br. s, H-15a), 4.45(1H, br. s, H-15b), 4.48(1H, br. S, H-8), 2.98(1H, m, H-7),2.33(1H, d, J=12.0 Hz, H-3b), 2.23(1H, d, J=16.0 Hz, H-9a),1.98 (1H, m, H-3a), 1.83(1H, J=12.5 Hz, H-5), 1.75(1H, o. m, H-6a), 1.72(1H, o. m, H-9b), 1.65(2H, o. m, H-2), 1.53(1H, o. m, H-1a), 1.42(1H, m, H-6b), 1.26(1H, m, H-1b), 0.83 (3H, s, 14-CH3); 13C NMR δ ppm: 41.32(C-1), 22.66(C-2), 36.77(C-3), 148.96(C-4), 46.18(C-5), 27.46(C-6), 40.52(C-7), 76.84(C-8), 42.18(C-9), 34.27(C-10), 142.16(C-11), 170.68(C-12), 120.17(C-13), 17.65(C-14), 106.62(C-15). All datas are in correspondence with that reported in the literature

The sulfonyl bound benzene (C8-C13) ring forms dihedral angles of 35.5(1)o and 65.6(1)o respectively, with the 2-formylpheneyl (C1-C6) and fluorophenyl (C18-C23) rings. The dihedral angle between fluorophenyl(C18-C23) and 2-formylphenyl(C1-C6) ring is 44.0(1)o. The structural parameter of MFMSF conforms to those reported for similar structure [31]. Fluorine atom F1 is deviated by -0.003(2) Å from the attached benzene ring. The hydrogen bond geometry for MFMSF is listed in Table.2. The molecular structure is stabilized by intramolecular C–H…π interaction between a sulfonyl-bound phenyl H9 atom and a fluorophenyl(C18-C23) ring with a C9–H9…Cg separation of 2.66Å, where Cg is the centroid of the C18-C23 fluorophenyl ring. Also, the molecular conformation is stabilized by weak intramolecular C9–H9...O3, C7–H7...N1 and C17–H17...O5 hydrogen bonds, each generates S(5) ring motifs [32]. In the crystal, four molecules are related by two intermolecular C10–H10…O1i and C25–H25A…O2ii hydrogen bonds, generating ring motifs [32] to form a two dimensional supramolecular network along [110] direction (Fig. 2; Symmetry codes as given in

One way to do this is to add a methyl or ethyl group at the 17a position or a methyl

phenylalanine) replaced Ala with more hydrophilic Gly, resulting in can be seen in the figure to

Meta indicates two electrophiles on the first and third carbon and para is the first and fourth carbon. For this lab Ortho-para directors where the focus due to activation. Activation is the process by which activating substituent groups a stabilize the cationic intermediate after the addition of the first electrophile substituents. Activating substituents donate electrons to the cationic intermediate to stabilize the ring. The extra electrons are stored only on carbons 2,4 and 6, hence ortho-para directing of the second electrophilic substituent. Depending on the strength of the activator one or two electrophilic substituents may be added to the benzene

For this investigation, it is necessary to use a piece of software to accurately model the molecule and measure bond angles. This should provide the data necessary to ascertain

The M-C3 and C1- C2 single bonds are broken to form a metal alkylidene and ethylene.

-Ligand is an ion or molecule which bonds to the central atom or ion of a compound.

web-based databases zinc docking org. (www. zinc.docking.org) The ligand geometries were optimized with the Powel method using the Tripos force field and Gasteiger-Hückel charges for all atoms, until a gradient 0.01 kcal/mol/Å was

In HDAC2 ETS1 and ETS2 adopted similar modes of binding (Figs 7a, 7c). Both were observed to have π-π stacking interactions with Phe-155 and Phe-210 in the core of the gorge. The imidazole ring of ETS1 and the oxazole ring of ETS2 was shown to be a parallel displaced π-π stacking interaction with Phe-155. ETS1 also has a parallel displaced π-π stacking interaction with Phe-210, while ETS2 was shown to adopt a face to face π-π stacking interaction with this residue instead. The indole rings of ETS1 and ETS2 participate in edge-to-edge stacking interactions with Phe-155 and His-33. In addition to bidentate metal-ion coordination the hydroxamate tail of both compounds like panobinostat, TOI1, and TOI2 participate in a hydrogen bond with

Besides the two catalytic residues Glu165 and Glu373, four mainly hydrophobic amino acids (His120, Phe121, Trp417 and Trp425) and Gln17, Arg75, Asn164, Tyr309 and Glu424, are grouped around the binding site.

According to the results discussed so far, including data presented in Figures 5, 6, and 7 and Tables 3 and 4, ZINC00936598, ZINC01020370, and ZINC00869973 compounds have the strongest linkage with the PR binding site residues among the natural compounds and all three compounds have more negative binding energy than the best-docked control drug (Levonorgestrel), in order to bind the PR binding cavity key residues. Furthermore, investigation of the interactions of these natural compounds reveals that whereas these compounds have the highest binding energy, PR binding site key residues that interact with these ligands were the same in all three cases reflecting the significant role of Glu23, Pro24, Asp25, Val26, Ile27, Gln53, Ser56, Val57,