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ABSTRACT: 4,6-Dimethoxyhomophthalic acid (5) has been synthesized efficiently in four steps from 3,5-dimethoxycinnamic acid (1) and characterized and screened for their in vitro antibacterial activity against four Gram negative (Escherichia coli, Pseudomonas aeruginosa, Salmonella typhii, and Shigella flexneri) and two Gram-positive (Bacillus subtilis and Staphylococcus aureus) bacterial strains, and for in vitro antifungal activity against Trichophyton longifusus, Candida albicans, Aspergillus flavus, Microsporum canis, Fusarium solani, and Candida glaberata. The compounds were screened for their in vitro antiherbicidal and antifungicidal activities.
Pharmaceutical Chemistry Journal 04/2012; 42(6):335-339. · 0.37 Impact Factor
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Imtiaz Khan,
Sajid Ali,
Shahid Hameed, Nasim Hasan Rama,
Muhammad Tahir Hussain,
Abdul Wadood,
Reaz Uddin,
Zaheer Ul-Haq,
Ajmal Khan,
Sajjad Ali,
M Iqbal Choudhary
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ABSTRACT: New series of 4,5-disubstituted-2,4-dihydro-3H-1,2,4-triazole-3-thiones (8a-j) and 2,5-disubstituted-1,3,4-thiadiazoles (9a-h) were synthesized by dehydrative cyclization of hydrazinecarbothioamide derivatives (7a-k) by refluxing in 4N aqueous sodium hydroxide and by overnight stirring with polyphosphoric acid, respectively. The structures of the newly synthesized compounds were characterized by IR, (1)H NMR, (13)C NMR, elemental analysis and mass spectroscopic studies and the synthesized compounds were screened for their antioxidant and urease inhibition activities. N-(2,4-Dimethylphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine (9h) showed excellent antioxidant activity more than the standard drug whereas 4-(2,4-dimethylphenyl)-5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (8d) and 4-(2,3-dimethylphenyl)-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (8e) exhibited potent urease inhibitory activities.
European journal of medicinal chemistry 11/2010; 45(11):5200-7. · 3.27 Impact Factor
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ABSTRACT: Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.Keywords: Urease inhibitors; high-throughput screening; in vitro screening; computational docking; binding free energy calculations
05/2010;
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ABSTRACT: In the title compound, C16H12BrNO, the ring systems subtend an interplanar dihedral angle of 75.95 (3)°. In the crystal packing, molecules are linked to form centrosymmetric pairs by pairs of classical N—H...O hydrogen bonds.
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: In the title compound, C18H19FN2O, the hydrazide side chain is approximately perpendicular to the central ring [dihedral angle = 76.80 (5)°]. The F atom is disordered over two positions with occupancies of 0.818 (2) and 0.182 (2). The packing consists of chains of molecules parallel to the a axis, connected by a bifurcated N—H...(O,N) hydrogen bond and a weak Cphenyl—H...O hydrogen bond. The packing is extended to a layer structure parallel to the ab plane by a weak Cphenyl—H...F hydrogen bond.
Acta Crystallographica Section E. 01/2010;
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ABSTRACT: In the title compound, C(18)H(19)FN(2)O, the hydrazide side chain is approximately perpendicular to the central ring [dihedral angle = 76.80 (5)°]. The F atom is disordered over two positions with occupancies of 0.818 (2) and 0.182 (2). The packing consists of chains of mol-ecules parallel to the a axis, connected by a bifurcated N-H⋯(O,N) hydrogen bond and a weak C(phen-yl)-H⋯O hydrogen bond. The packing is extended to a layer structure parallel to the ab plane by a weak C(phen-yl)-H⋯F hydrogen bond.
Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 4):o858. · 0.35 Impact Factor
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Tetrahedron Letters 11/2009; 2010(51):657. · 2.68 Impact Factor
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ABSTRACT: In the molecule of the title compound, C16H11FOS, the benzene ring is oriented at a dihedral angle of 89.68 (3)° with respect to the planar [maximum deviation 0.009 (2) Å] isocoumarin ring system. An intramolecular C—H...S interaction results in the formation of a planar five-membered ring. In the crystal structure, intermolecular C—H...O hydrogen bonds link the molecules into chains parallel to the c axis. A π–π contact between the isocoumarin rings [centroid–centroid distance = 3.818 (3) Å] may further stabilize the structure.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the molecule of the title compound, C16H14O2, the aromatic rings are oriented at a dihedral angle of 78.49 (3)°. The heterocyclic ring adopts a twist conformation. In the crystal structure, intermolecular C—H...O hydrogen bonds link the molecules into chains along the c axis.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the title compound, C(16)H(11)BrO(2), the isocoumarin ring system is planar (r.m.s. deviation = 0.015 Å) and subtends a dihedral angle of 88.90 (2)° with the bromo-benzene ring. In the crystal, mol-ecules are linked, forming a three-dimensional packing pattern involving C-H⋯O inter-actions, Br⋯O contacts [3.4734 (10) Å] and π-π stacking inter-actions with centroid-centroid distances ranging from 3.667 (2) to 3.765 (2) Å.
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 10):o2511. · 0.35 Impact Factor
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ABSTRACT: In the title compound, C(16)H(12)BrNO, the ring systems subtend an inter-planar dihedral angle of 75.95 (3)°. In the crystal packing, mol-ecules are linked to form centrosymmetric pairs by pairs of classical N-H⋯O hydrogen bonds.
Acta Crystallographica Section E Structure Reports Online 01/2009; 66(Pt 1):o16. · 0.35 Impact Factor
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ABSTRACT: The asymmetric unit of the title compound, C(18)H(19)N(3)O(3), contains two crystallographically independent but similar mol-ecules. The triazole ring is oriented with respect to the benzene rings to form dihedral angles of 57.96 (6) and 7.01 (6)° in one mol-ecule, and 64.37 (5) and 10.73 (5)° in the other. The two independent mol-ecules are linked into a dimer by inter-molecular N-H⋯O hydrogen bonds.
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 2):o387. · 0.35 Impact Factor
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ABSTRACT: In the mol-ecule of the title compound, C(16)H(13)FO(2), the aromatic rings are oriented at a dihedral angle of 74.46 (4)°. The heterocyclic ring adopts a twisted conformation. In the crystal structure, there is a weak C-H⋯π inter-action.
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 2):o418. · 0.35 Impact Factor
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ABSTRACT: In the mol-ecule of the title compound, C(16)H(11)FOS, the benzene ring is oriented at a dihedral angle of 89.68 (3)° with respect to the planar [maximum deviation 0.009 (2) Å] isocoumarin ring system. An intra-molecular C-H⋯S inter-action results in the formation of a planar five-membered ring. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains parallel to the c axis. A π-π contact between the isocoumarin rings [centroid-centroid distance = 3.818 (3) Å] may further stabilize the structure.
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 3):o500. · 0.35 Impact Factor
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ABSTRACT: In the mol-ecule of the title compound, C(17)H(17)N(3)O(3), the triazole ring is oriented at dihedral angles of 88.09 (3) and 83.72 (3)° with respect to the 2-methoxy-benzyl and 2-methoxy-phenyl rings, respectively. The dihedral angle between the 2-methoxy-benzyl and 2-methoxy-phenyl rings is 52.95 (3)°. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers. There is a π-π contact between the 2-methoxy-phenyl rings [centroid-centroid distance = 3.811 (3) Å].
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 2):o329. · 0.35 Impact Factor
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ABSTRACT: In the mol-ecule of the title compound, C(16)H(14)O(2), the aromatic rings are oriented at a dihedral angle of 78.49 (3)°. The heterocyclic ring adopts a twist conformation. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains along the c axis.
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 3):o498. · 0.35 Impact Factor
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ABSTRACT: The title compound, C(18)H(19)N(3)O(3), is a biologically active triazole derivative. The five-membered ring is oriented with respect to the six-membered rings at dihedral angles of 51.59 (4) and 61.37 (4)°. The crystal structure is stabilized by inter-molecular N-H⋯O hydrogen-bond inter-actions between centrosymmetrically related mol-ecules [the dihedral angle between the benzene rings is 47.44 (5)°].
Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 2):o429. · 0.35 Impact Factor
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ABSTRACT: The title compound, C18H19N3O3, is a biologically active triazole derivative. The five-membered ring is oriented with respect to the six-membered rings at dihedral angles of 51.59 (4) and 61.37 (4)°. The crystal structure is stabilized by intermolecular N—H...O hydrogen-bond interactions between centrosymmetrically related molecules [the dihedral angle between the benzene rings is 47.44 (5)°].
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the molecule of the title compound, C16H13FO2, the aromatic rings are oriented at a dihedral angle of 74.46 (4)°. The heterocyclic ring adopts a twisted conformation. In the crystal structure, there is a weak C—H...π interaction.
Acta Crystallographica Section E. 01/2009;
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ABSTRACT: In the molecule of the title compound, C17H17N3O3, the triazole ring is oriented at dihedral angles of 88.09 (3) and 83.72 (3)° with respect to the 2-methoxybenzyl and 2-methoxyphenyl rings, respectively. The dihedral angle between the 2-methoxybenzyl and 2-methoxyphenyl rings is 52.95 (3)°. In the crystal structure, intermolecular N—H...O hydrogen bonds link the molecules into centrosymmetric dimers. There is a π–π contact between the 2-methoxyphenyl rings [centroid–centroid distance = 3.811 (3) Å].
Acta Crystallographica Section E. 01/2009;
