Browsing by Author "Shetty, P."

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1-[(3-Benz-yloxy-2-nitro-phen-oxy)meth-yl]benzene
(2012) Fun, H.-K.; Arshad, S.; Ubaradka, S.R.; Shetty, P.; Isloor, A.M.
The asymmetric unit of the title compound, C20H17NO4, consists of two crystallographically independent mol-ecules. In one of the mol-ecules, the central benzene ring forms dihedral angles of 2.26 (6) and 58.68 (6) with the terminal benzene rings and the dihedral angle between the terminal benzene rings is 56.45 (6) . The corresponding values for the other mol-ecule are 35.17 (6), 70.97 (6) and 69.62 (6) , respectively. In the crystal, an inversion dimer linked by a pair of C-H?O hydrogen bonds occurs for one of the unique mol-ecules. C-H?? and ?-? [centroid-centroid distances = 3.7113 (8) and 3.7216 (7) ] inter-actions link the components into a three-dimensional network.
1-[(3-Benz-yloxy-2-nitro-phen-oxy)meth-yl]benzene
(2012) Fun, H.-K.; Arshad, S.; Ubaradka, S.R.; Shetty, P.; Isloor, A.M.
The asymmetric unit of the title compound, C20H17NO4, consists of two crystallographically independent mol-ecules. In one of the mol-ecules, the central benzene ring forms dihedral angles of 2.26 (6) and 58.68 (6)°with the terminal benzene rings and the dihedral angle between the terminal benzene rings is 56.45 (6)°. The corresponding values for the other mol-ecule are 35.17 (6), 70.97 (6) and 69.62 (6)°, respectively. In the crystal, an inversion dimer linked by a pair of C-H?O hydrogen bonds occurs for one of the unique mol-ecules. C-H?? and ?-? [centroid-centroid distances = 3.7113 (8) and 3.7216 (7) Å] inter-actions link the components into a three-dimensional network.
1-Cyclohexyl-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxy-lic acid
(2011) Fun, H.-K.; Quah, C.K.; Chandrakantha, B.; Isloor, A.M.; Shetty, P.
In the title compound, C17H20N2O 3, the meth-oxy-phenyl unit is disordered over two sets of sites in a 0.715 (4):0.285 (4) ratio. The pyrazole ring forms dihedral angles of 55.88 (16) and 72.6 (4) with the benzene rings of its major and minor components, respectively. The cyclohexane ring adopts a chair conformation and its C-N bond is in an equatorial orientation. In the crystal, molecules are linked into inversion dimers by pairs of O-H?O hydrogen bonds, generating R 2 2(8) loops..
1-Cyclohexyl-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxy-lic acid
(2011) Fun, H.-K.; Ching Kheng, C.K.; Chandrakantha, B.; Isloor, A.M.; Shetty, P.
In the title compound, C17H20N2O 3, the meth-oxy-phenyl unit is disordered over two sets of sites in a 0.715 (4):0.285 (4) ratio. The pyrazole ring forms dihedral angles of 55.88 (16) and 72.6 (4)°with the benzene rings of its major and minor components, respectively. The cyclohexane ring adopts a chair conformation and its C-N bond is in an equatorial orientation. In the crystal, molecules are linked into inversion dimers by pairs of O-H?O hydrogen bonds, generating R 2 2(8) loops..
2,5-Bis(2,2,2-trifluoroethoxy)phenyl-tethered 1,3,4-Oxadiazoles Derivatives: Synthesis, In Silico Studies, and Biological Assessment as Potential Candidates for Anti-Cancer and Anti-Diabetic Agent
(MDPI, 2022) Shankara, S.D.; Isloor, A.M.; Kudva, A.K.; Raghu, S.V.; Jayaswamy, P.K.; Venugopal, P.P.; Shetty, P.; Chakraborty, D.
In the present work, a series of new 1-{5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-3-acetyl-2-aryl-2H/methyl derivatives were synthesized through a multistep reaction sequence. The compounds were synthesized by the condensation of various aldehydes and acetophenones with the laboratory-synthesized acid hydrazide, which afforded the Schiff’s bases. Cyclization of the Schiff bases yielded 1,3,4-oxadiazole derivatives. By spectral analysis, the structures of the newly synthesized compounds were elucidated, and further, their anti-cancer and anti-diabetic properties were investigated. To examine the dynamic behavior of the candidates at the binding site of the protein, molecular docking experiments on the synthesized compounds were performed, followed by a molecular dynamic simulation. ADMET (chemical absorption, distribution, metabolism, excretion, and toxicity) prediction revealed that most of the synthesized compounds follow Lipinski’s rule of 5. The results were further correlated with biological studies. Using a cytotoxic assay, the newly synthesized 1,3,4-Oxadiazoles were screened for their in vitro cytotoxic efficacy against the LN229 Glioblastoma cell line. From the cytotoxic assay, the compounds 5b, 5d, and 5m were taken for colony formation assay and tunnel assay have shown significant cell apoptosis by damaging the DNA of cancer cells. The in vivo studies using a genetically modified diabetic model, Drosophila melanogaster, indicated that compounds 5d and 5f have better anti-diabetic activity among the different synthesized compounds. These compounds lowered the glucose levels significantly in the tested model. © 2022 by the authors.
2,6-Dichloro-3-nitro-pyridine
(2011) Fun, H.-K.; Arshad, S.; Chandrakantha, B.; Isloor, A.M.; Shetty, P.
The asymmetric unit of the title compound, C 5H 2C l2N 2O 2, consists of two crystallographically independent mol-ecules. The pyridine ring in each mol-ecule is essentially planar, with maximum deviations of 0.004 (4) and 0.007 (4) . Short Cl?O [3.09 (3) and 3.13 (4) ] and Cl?Cl [3.38 (12) ] contacts were observed. No significant inter-molecular inter-actions were observed in the crystal packing. Fun et al. 2011.
2,6-Dichloro-3-nitro-pyridine
(2011) Fun, H.-K.; Arshad, S.; Chandrakantha, B.; Isloor, A.M.; Shetty, P.
The asymmetric unit of the title compound, C 5H 2C l2N 2O 2, consists of two crystallographically independent mol-ecules. The pyridine ring in each mol-ecule is essentially planar, with maximum deviations of 0.004 (4) and 0.007 (4) Å. Short Cl?O [3.09 (3) and 3.13 (4) Å] and Cl?Cl [3.38 (12) Å] contacts were observed. No significant inter-molecular inter-actions were observed in the crystal packing. © Fun et al. 2011.
2-(2-Chloro-phenoxy)acetohydrazide
(2010) Fun, H.-K.; Quah, C.K.; Isloor, A.M.; Sunil, D.; Shetty, P.
In the title compound, C8H9ClN2O 2, the acetohydrazide group is approximately planar, with the maximum deviation of 0.031 (2) . In the crystal, the mol-ecules are linked by N-H?N, N-H?O and C-H?O hydrogen bonds, with the acetohydrazide O atom accepting two C-H?O links and one N-H?O link. This results in infinite sheets lying parallel to (100).
2-(2-Chloro-phenoxy)acetohydrazide
(2010) Fun, H.-K.; Ching Kheng, C.K.; Isloor, A.M.; Dhanya, D.; Shetty, P.
In the title compound, C8H9ClN2O 2, the acetohydrazide group is approximately planar, with the maximum deviation of 0.031 (2) Å. In the crystal, the mol-ecules are linked by N-H?N, N-H?O and C-H?O hydrogen bonds, with the acetohydrazide O atom accepting two C-H?O links and one N-H?O link. This results in infinite sheets lying parallel to (100).
2-(5-Bromopyridin-3-yl)-5-[3-(4,5,6,7-tetrahydrothieno[3,2-c] pyridine-5-ylsulfon-yl)thio-phen-2-yl]-1,3,4-oxa-diazole
(2011) Fun, H.-K.; Hemamalini, M.; Rai, S.; Isloor, A.M.; Shetty, P.
In the title compound, C 18H 13BrN 4O 3S 3, the tetra-hydro-pyridine ring adopts a half-chair conformation with the central methylene-C atom of the NCH 2CH 2 unit at the flap. The dihedral angles between the tetra-hydro-pyridine ring and the pyridine and two thiophene rings are 69.34 (13) 5.66 (13) and 68.63 (13) , respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetrahydropyridine rings is 54.76 (13) . The molecule is stabilized by an intramolecular C-H?N interaction. In the crystal, adjacent molecules are connected via bifurcated C-H?(N,O) hydrogen bonds, forming a chain along the b axis.
2-(5-Bromopyridin-3-yl)-5-[3-(4,5,6,7-tetrahydrothieno[3,2-c] pyridine-5-ylsulfon-yl)thio-phen-2-yl]-1,3,4-oxa-diazole
(2011) Fun, H.-K.; Hemamalini, M.; Rai, S.; Isloor, A.M.; Shetty, P.
In the title compound, C 18H 13BrN 4O 3S 3, the tetra-hydro-pyridine ring adopts a half-chair conformation with the central methylene-C atom of the NCH 2CH 2 unit at the flap. The dihedral angles between the tetra-hydro-pyridine ring and the pyridine and two thiophene rings are 69.34 (13) 5.66 (13) and 68.63 (13)°, respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetrahydropyridine rings is 54.76 (13)°. The molecule is stabilized by an intramolecular C-H?N interaction. In the crystal, adjacent molecules are connected via bifurcated C-H?(N,O) hydrogen bonds, forming a chain along the b axis.
2-(Biphenyl-4-yl)-5-[3-(4,5,6,7-tetra-hydrothieno[3,2-c] pyridine-5-ylsulfonyl)thiophen-2-yl]-1,3,4-oxadiazole
(2011) Fun, H.-K.; Hemamalini, M.; Rai, S.; Isloor, A.M.; Shetty, P.
In the title mol-ecule, C 25H 19N 3O 3S 3, the tetra-hydro-pyridine ring adopts a half-chair conformation. The dihedral angle between the least-squares plane through the tetra-hydro-pyridine ring and two thio-phene and two benzene rings are 6.25 (9), 89.49 (9), 76.43 (9) and 84.93 (8) , respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetrahydro-pyridine rings is 81.14 (9) . In the crystal, adjacent mol-ecules are connected via weak C-H?N hydrogen bonds, forming a chain along the b axis.
2-(Biphenyl-4-yl)-5-[3-(4,5,6,7-tetra-hydrothieno[3,2-c] pyridine-5-ylsulfonyl)thiophen-2-yl]-1,3,4-oxadiazole
(2011) Fun, H.-K.; Hemamalini, M.; Rai, S.; Isloor, A.M.; Shetty, P.
In the title mol-ecule, C 25H 19N 3O 3S 3, the tetra-hydro-pyridine ring adopts a half-chair conformation. The dihedral angle between the least-squares plane through the tetra-hydro-pyridine ring and two thio-phene and two benzene rings are 6.25 (9), 89.49 (9), 76.43 (9) and 84.93 (8)°, respectively, while the dihedral angle between the 1,3,4-oxadiazole and tetrahydro-pyridine rings is 81.14 (9)°. In the crystal, adjacent mol-ecules are connected via weak C-H?N hydrogen bonds, forming a chain along the b axis.
2-[(4-tert-Butyl-anilino)(phen-yl)meth-yl]cyclo-hexa-none
(2009) Fun, H.-K.; Chantrapromma, S.; Rai, S.; Shetty, P.; Isloor, A.M.
In the mol-ecule of the title compound, C23H29NO, the cyclo-hexa-none ring has been distorted from the standard chair conformation by the ketone group such that part of the ring is almost flat. The remaining [(4-tert-butyl-anilino)(phen-yl)meth-yl] portion of the mol-ecule is in an equatorial position on the cyclo-hexa-none ring. The dihedral angle between the two benzene rings is 81.52 (8) . In the crystal packing, mol-ecules are linked by N - H?O hydrogen bonds into infinite one-dimensional chains along the a axis and these chains are stacked down the c axis. The crystal structure is further stabilized by weak C - H?O and C - H?? inter-actions.
2-[(4-tert-Butyl-anilino)(phen-yl)meth-yl]cyclo-hexa-none
(2009) Fun, H.-K.; Chantrapromma, S.; Rai, S.; Shetty, P.; Isloor, A.M.
In the mol-ecule of the title compound, C23H29NO, the cyclo-hexa-none ring has been distorted from the standard chair conformation by the ketone group such that part of the ring is almost flat. The remaining [(4-tert-butyl-anilino)(phen-yl)meth-yl] portion of the mol-ecule is in an equatorial position on the cyclo-hexa-none ring. The dihedral angle between the two benzene rings is 81.52 (8)°. In the crystal packing, mol-ecules are linked by N - H?O hydrogen bonds into infinite one-dimensional chains along the a axis and these chains are stacked down the c axis. The crystal structure is further stabilized by weak C - H?O and C - H?? inter-actions.
2-Chloro-4-nitro-1H-imidazole
(2010) Fun, H.-K.; Goh, J.H.; Chandrakantha, B.; Isloor, A.M.; Shetty, P.
The molecule of the title compound, C3H2ClN 3O2, is almost planar; the dihedral angle between the imidazole ring and the nitro group is 1.7 (2) . In the crystal structure, pairs of inter-molecular C-H?O hydrogen bonds link inversion-related molecules into dimers, generating R22(10) ring motifs. The dimers are inter-connected into two-dimensional networks parallel to (102) via inter-molecular N-H?N hydrogen bonds. Further stabilization is provided by short inter-molecular Cl?O inter-actions [3.142 (2) and 3.1475 (19) ].
2-Chloro-4-nitro-1H-imidazole
(2010) Fun, H.-K.; Goh, J.H.; Chandrakantha, B.; Isloor, A.M.; Shetty, P.
The molecule of the title compound, C3H2ClN 3O2, is almost planar; the dihedral angle between the imidazole ring and the nitro group is 1.7 (2)°. In the crystal structure, pairs of inter-molecular C-H?O hydrogen bonds link inversion-related molecules into dimers, generating R22(10) ring motifs. The dimers are inter-connected into two-dimensional networks parallel to (102) via inter-molecular N-H?N hydrogen bonds. Further stabilization is provided by short inter-molecular Cl?O inter-actions [3.142 (2) and 3.1475 (19) Å].
2-Mercaptoethylamine as a masking agent for the complexometric determination of palladium(II) in catalysts, alloys and complexes
(2008) Shetty, P.; Shetty, A.N.
A simple, rapid and accurate complexometric method for the determination of palladium in the presence of other metal ions is described, based on the selective masking ability of 2-mercaptoethylamine (MEA) towards Pd(II). Palladium(II) along with other associated metal ions present in a given sample solution is first complexed with an excess of EDTA and the surplus EDTA is titrated with zinc sulphate solution at pH 5-6 (acetic acid-sodium acetate buffer) using xylenol as indicator. A known excess of 0.2% aqueous solution of MEA is then added to displace EDTA from Pd(II)-EDTA complex and swirled well. The released EDTA is again titrated with zinc sulphate solution as before. The method works well in the range 2-20 mg of palladium(II) with the relative error 0.27 and the relative standard deviation < 0.35%. The effect of the presence of various diverse ions on the accuracy of the results has been studied. The method has been satisfactorily applied for the determination of palladium in catalysts, alloys and complexes.
2-Mercaptoethylamine as a masking agent for the complexometric determination of palladium(II) in catalysts, alloys and complexes
(Sociedad Chilena de Quimica, 2008) Shetty, P.; Nityananda Shetty, A.N.
A simple, rapid and accurate complexometric method for the determination of palladium in the presence of other metal ions is described, based on the selective masking ability of 2-mercaptoethylamine (MEA) towards Pd(II). Palladium(II) along with other associated metal ions present in a given sample solution is first complexed with an excess of EDTA and the surplus EDTA is titrated with zinc sulphate solution at pH 5-6 (acetic acid-sodium acetate buffer) using xylenol as indicator. A known excess of 0.2% aqueous solution of MEA is then added to displace EDTA from Pd(II)-EDTA complex and swirled well. The released EDTA is again titrated with zinc sulphate solution as before. The method works well in the range 2-20 mg of palladium(II) with the relative error ± 0.27 and the relative standard deviation < 0.35%. The effect of the presence of various diverse ions on the accuracy of the results has been studied. The method has been satisfactorily applied for the determination of palladium in catalysts, alloys and complexes.
2-Methyl-5-[(3-methyl-4-nitrobenzyl)-sulfanyl]-1,3,4-thiadiazole
(2011) Fun, H.-K.; Chantrapromma, S.; Chandrakantha, B.; Isloor, A.M.; Shetty, P.
The molecule of the title thiadiazole derivative, C11H 11N3O2S2, has a butterfly-like structure and the whole molecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The molecule is disordered in such a way that the 3-methyl-4-nitrophenyl units of the major and minor components are approximately related by 180 rotation around the C - N bond axis. The dihedral angle between the 1,3,4-thiadiazole and benzene rings is 70.8 (4) in the major component and 74.9 (6) in the minor component. In the crystal, molecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak intermolecular C - H?O and C - H?? interactions and a short C?O contact [3.005 (7) ] are present.