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Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitors
Arulalapperumal, Venkatesh,Sakkiah, Sugunadevi,Thangapandian, Sundarapandian,Lee, Yun-O,Meganathan, Chandrasekaran,Hwang, Swan,Lee, Keun-Woo Korean Chemical Society 2012 Bulletin of the Korean Chemical Society Vol.33 No.5
Grb2 is an adapter protein involved in the signal transduction and cell communication. The Grb2 is responsible for initiation of kinase signaling by Ras activation which leads to the modification in transcription. Ligand based pharmacophore approach was applied to built the suitable pharmacophore model for Grb2. The best pharmacophore model was selected based on the statistical values and then validated by Fischer's randomization method and test set. Hypo1 was selected as a best pharmacophore model based on its statistical values like high cost difference (182.22), lowest RMSD (1.273), and total cost (80.68). It contains four chemical features, one hydrogen bond acceptor (HBA), two hydrophobic (HY), and one ring aromatic (RA). Fischer's randomization results also shows that Hypo1 have a 95% significant level. The correlation coefficient of test set was 0.97 which was close to the training set value (0.94). Thus Hypo1 was used for virtual screening to find the potent inhibitors from various chemical databases. The screened compounds were filtered by Lipinski's rule of five, ADMET and subjected to molecular docking studies. Totally, 11 compounds were selected as a best potent leads from docking studies based on the consensus scoring function and critical interactions with the amino acids in Grb2 active site.
Ligand Based Pharmacophore Identification and Molecular Docking Studies for Grb2 Inhibitors
Venkatesh Arulalapperumal,Sugunadevi Sakkiah,Sundarapandian Thangapandian,이유노,Chandrasekaran Meganathan,황수완,이근우 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.5
Grb2 is an adapter protein involved in the signal transduction and cell communication. The Grb2 is responsible for initiation of kinase signaling by Ras activation which leads to the modification in transcription. Ligand based pharmacophore approach was applied to built the suitable pharmacophore model for Grb2. The best pharmacophore model was selected based on the statistical values and then validated by Fischer’s randomization method and test set. Hypo1 was selected as a best pharmacophore model based on its statistical values like high cost difference (182.22), lowest RMSD (1.273), and total cost (80.68). It contains four chemical features, one hydrogen bond acceptor (HBA), two hydrophobic (HY), and one ring aromatic (RA). Fischer’s randomization results also shows that Hypo1 have a 95% significant level. The correlation coefficient of test set was 0.97 which was close to the training set value (0.94). Thus Hypo1 was used for virtual screening to find the potent inhibitors from various chemical databases. The screened compounds were filtered by Lipinski’s rule of five, ADMET and subjected to molecular docking studies. Totally, 11 compounds were selected as a best potent leads from docking studies based on the consensus scoring function and critical interactions with the amino acids in Grb2 active site.
Thangapandian, Sundarapandian,John, Shalini,Son, Minky,Arulalapperumal, Venkatesh,Lee, Keun Woo Future Science 2013 Future medicinal chemistry Vol.5 No.1
<P>Human LTA4H catalyzes the conversion of LTA4 to LTB4 and plays a key role in innate immune responses. Inhibition of this enzyme can be a valid method in the treatment of inflammatory response exhibited through LTB4.</P>
Kumar, Raj,Son, Minky,Bavi, Rohit,Lee, Yuno,Park, Chanin,Arulalapperumal, Venkatesh,Cao, Guang Ping,Kim, Hyong-ha,Suh, Jung-keun,Kim, Yong-seong,Kwon, Yong Jung,Lee, Keun Woo Springer Science and Business Media LLC 2015 Acta pharmacologica Sinica. Vol.36 No.8
<P>Recent evidence suggests that aldo-keto reductase family 1 B10 (AKR1B10) may be a potential diagnostic or prognostic marker of human tumors, and that AKR1B10 inhibitors offer a promising choice for treatment of many types of human cancers. The aim of this study was to identify novel chemical scaffolds of AKR1B10 inhibitors using in silico approaches.</P>