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Jagadeesan, G.,Jaimohan, S.M.,Malathy, P.,Aravindhan, S. The Basic Science Institute Chosun University 2013 조선자연과학논문집 Vol.6 No.4
Haemoglobin is an interesting physiologically significant protein composed of specific functional prosthetic haem and globin moieties. In recent decades, there has been substantial interest in attempting to understand the structural basis and functional diversity of avian haemoglobins (Hbs). Towards this end, purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies have been carried out on Amaurornis phoenicurus Hb. Crystals were grown by the hanging drop vapor-diffusion method using PEG 2000 and NaCl as precipitants. The crystals belonged to the primitive monoclinic system $P2_1$, with unit-cell parameters $a=65.33{\AA}$, $b=93.14{\AA}$, $c=98.54{\AA}$, ${\beta}=100.48^{\circ}$; a complete data set was collected to a resolution of $2.6{\AA}$. The Matthews coefficient of $2.30{\AA}^3Da^{-1}$ for the crystal indicated the presence of two ${\alpha}_2{\beta}_2$ tetramers in the asymmetric unit.
G. Jagadeesan, S. Aravindhan, S. M. Jaimohan, P. Malathy 조선대학교 기초과학연구원 2013 조선자연과학논문집 Vol.6 No.4
Haemoglobin is an interesting physiologically significant protein composed of specific functional prosthetic haem and globin moieties. In recent decades, there has been substantial interest in attempting to understand the structural basis and functional diversity of avian haemoglobins (Hbs). Towards this end, purification, crystallization, preliminary X-ray diffraction and molecular-replacement studies have been carried out on Amaurornis phoenicurus Hb. Crystals were grown by the hanging drop vapor-diffusion method using PEG 2000 and NaCl as precipitants. The crystals belonged to the primitive monoclinic system P21, with unit-cell parameters a = 65.33 Å, b = 93.14 Å, c = 98.54 Å, β = 100.48o; a complete data set was collected to a resolution of 2.6 Å. The Matthews coefficient of 2.30 Å3 Da-1 for the crystal indicated the presence of two α2β2 tetramers in the asymmetric unit.
P. Malathy, G. Jagadeesan, K. Gunasekaran, and S. Aravindhan 조선대학교 기초과학연구원 2016 조선자연과학논문집 Vol.9 No.4
Filariasis causing nematode Brugia malayi is shown to harbor wolbachia bacteria as symbionts. The sequenced genome of the wolbachia endosymbiont from B.malayi (wBm) offers an unprecedented opportunity to identify new wolbachia drug targets. Hence the enzyme carbonic anhydrase from wolbachia endosymbiont of Brugia malayi (wBm) which is responsible for the reversible interconversion of carbon dioxide and water to bicarbonate and protons (or vice versa) is chosen as the drug target for filariasis. This enzyme is thought to play critical functions in bacteria by involving in various steps of their life cycle which are important for survival, The 3D structure of wBm carbonic anhydrase is predicted by selecting a suitable template using the similarity search tool, BLAST. The BLAST results shows a hexapeptide transferase family protein from Anaplasma phagocytophilum (PDB ID: 3IXC) having 77% similarity and 54% identity with wBm carbonic anhydrase. Hence the above enzyme is chosen as the template and the 3D structure of carbonic anhydrase is predicted by the tool Modeller9v7. Since the three dimensional structure of carbonic anhydrase from wolbachia endosymbiont of Brugia malayi has not yet solved, attempts were made to predict this protein. The predicted structure is validated and also molecular docking studies are carried out with the suitable inhibitors that have been solved experimentally. Keywords: Carbonic Anhydrase, Filariasis, Wolbachia of Brugia Malayi (wBm), Induced Fit Docking, Endosymbiotic.
P. Sharmila, P. Malathy, G. Jagadeesan, K. Gunasekaran, S. Aravindhan 조선대학교 기초과학연구원 2015 조선자연과학논문집 Vol.8 No.3
Pyrazole, β-lactam, salicidine, pyren and oxazole derivatives exhibit a broad spectrum of biological activities such as antimicrobial, anti-inflammatory and antitumor activities. With growing application on their synthesis and bioactivity, chemists and biologists in recent years have considerable attention on the research of these derivatives. In the view of potential importance of these derivatives, we have crystallized few of the derivatives and its report has been published. The present study focuses on docking studies of these derivatives against COX-2 enzyme. Docking studies using Schrodinger’s GLIDE reveals that these derivatives shows better binding energy and score in the defined active site. These results may provide a guiding role to design a lead molecule which may reduce inflamation.
Jagadeesan Ganapathy, Aravindhan Sanmargam, Sivakumar. G, Bakthadoss Manickam 조선대학교 기초과학연구원 2015 조선자연과학논문집 Vol.8 No.1
In view of the growing medicinal importance of chromene and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 4,6-dimethyl-9-phenyl-8,12-dioxa-4,6-diazatetracyclo [8.8.0.02,7.013,18] octadeca- 2(7),13,15,17-tetraene-3,5,11-trione-2-ethoxyphenyl (2E)-but-2-enoate (C18H20N2O5). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group P21/c with unit cell dimension a=14.608(3) Å, b=12.845(3) and c= 17.781(4) [alpha & gamma=90o beta=91.233(5)o]. Both pyran and pyran ring of the chromene moiety adopts sofa conformation in the molecule A & B. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.
Jagadeesan Ganapathy, Aravindhan Sanmargam, Jayarajan. R, Vasuki. G 조선대학교 기초과학연구원 2015 조선자연과학논문집 Vol.8 No.1
The crystal structure of the potential active 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7, 9-dimethyl-5-oxo-4, 5, 6, 7- tetrahydropyrano [2, 3-d] pyrazolo [3, 4-b] pyridine-3-carbonitrile (C21H22N5O6S) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group P-1 with unit cell dimension a=8.1201(9)Å, b=12.2684(4)Å and c= 12.387(2)Å [α=69.573o, β= 12.168o and γ=76.060o]. In the structure the pyrazole, pyridine and pyran are almost coplanar each other. The crystal packing is stabilized by intermolecular C-H...O and NH... O hydrogen bond interaction.
Ganapathy, Jagadeesan,Sivakumar, G.,Manickam, Bakthadoss,Sanmargam, Aravindhan The Basic Science Institute Chosun University 2015 조선자연과학논문집 Vol.8 No.1
In view of the growing medicinal importance of chromene and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 4,6-dimethyl-9-phenyl-8,12-dioxa-4,6-diazatetracyclo [8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraene-3,5,11-trione-2-ethoxyphenyl (2E)-but-2-enoate ($C_{18}H_{20}N_2O_5$). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group $P2_1/c$ with unit cell dimension a=14.608(3) ${\AA}$, b=12.845(3) and c= 17.781(4) [alpha & gamma=$90^{\circ}$ beta=$91.233(5)^{\circ}$]. Both pyran and pyran ring of the chromene moiety adopts sofa conformation in the molecule A & B. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.