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Ganapathy, Jagadeesan,Damodharan, Kannan,Manickam, Bakthadoss,Sanmargam, Aravindhan The Basic Science Institute Chosun University 2014 조선자연과학논문집 Vol.7 No.3
The crystal structure of the title compounds with both coumarin and sulfonamide moieties were examined. These two groups have very special for their pharmaceutical and medicinal properties have been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group $P2_1/c$ with unit cell dimension a=$8.5775(4){{\AA}$, b=$24.9943(13){\AA}$ and c=$13.7319(7){\AA}$ [alpha & gamma=$90^{\circ}$ beta=$103.558(2)^{\circ}$]. In the structure The S1 atom shows a distorted tetrahedral geometry, with O1-S1-O2 [$121.08(1)^{\circ}$] and N1-S1-C5 [$105.85(1)^{\circ}$] angles deviating from ideal tetrahedral values are attributed to the Thrope-Ingold effect. The sum of bond angles around N1 ($354.9^{\circ}$) indicates that N1 is in $sp^2$ hybridization. The Pyridine ring adopts boat conformation and pyran rings adopt a sofa conformation. Crystal structure is stabilized by C-H...O intra molecular hydrogen bond interactions.
Ganapathy, Jagadeesan,Govindhan, Suresh,Sanmargam, Aravindhan The Basic Science Institute Chosun University 2014 조선자연과학논문집 Vol.7 No.3
Pyrazole, hydroxyimino, aldehyde and isoxazole 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 Phospholipases $A_2$ enzyme. This enzymes has implicated as potential targets for anti-inflammatory drug design. co-crystal structure (PDB ID: 1POE) of $PLA_2$ deposited in Protein Data Bank has been retrieved for docking analysis. 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.
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.
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, Kannan Damodharan, Bakthadoss Manickam 조선대학교 기초과학연구원 2013 조선자연과학논문집 Vol.6 No.4
The crystal structure of 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 (C22H18N2O5) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group P121/c1 with unit cell dimension a=15.2039(8), b=12.3888(6) and c= 9.8162(5) [alpha & gamma=90o beta=98.113(2)]. In the structure fused pyrone and pyran rings each adopt a sofa/envelop conformation. The crystal structure is stabilized by intramolecular CH... 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.