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Designing Inhibitor against Phospholipases A2 Enzyme through Inslico-Molecular Docking Studies
Jagadeesan Ganapathy, Suresh Govindhan, Aravindhan Sanmargam 조선대학교 기초과학연구원 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 A2 enzyme. This enzymes has implicated as potential targets for anti-inflammatory drug design. co-crystal structure (PDB ID: 1POE) of PLA2 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,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.
Giribabu, Krishnan,Oh, Seo Yeong,Suresh, Ranganathan,Kumar, Sivakumar Praveen,Manigandan, Ramadoss,Munusamy, Settu,Gnanamoorthy, Govindhan,Kim, Jun Yeong,Huh, Yun Suk,Narayanan, Vengidusamy Springer-Verlag 2016 Mikrochimica acta Vol.183 No.8
<P>We describe the preparation of a nanohybrid consisting of nitrogen doped reduced graphene oxide and CuS nanoparticles (N-rGO/CuS) by in-situ microwave irradiation at weight ratios of 25/75, 50/50, and 75/25. The resulting nanohybrids were characterized by X-ray diffraction, X-ray photoelectron spectroscopy, FTIR, spectroscopy, scanning electron and transmission electron microscopy, electrochemically by cyclic voltammetry and electrochemical impedance analysis. It is shown that the CuS nanoparticles are evenly decorated onto the N-rGO surface. The nanohybrids was placed on glassy carbon electrode (GCE) where they showed electro-reductive activity towards picric acid, typically at working voltages between -0.2 and -0.8 V (vs. SCE). Effects of pH value and scan rate were evaluated, and it is shown that two electrons are involved in electro-reduction. The detection limits of the GCE modified with various N-rGO/CuS hybrids (with 25/75, 50/50, and 75/25 wt%) are 6.2, 3.2, and 0.069 mu M respectively. The method demonstrates its applicability in sensing of picric acid with good reproducibility.</P>