Integrated structure-based activity prediction model of benzothiadiazines on various genotypes of HCV NS5b polymerase (1a, 1b and 4) and its application in the …

…, DAA El Ella, KAM Abouzid, AH Mahmoud

Index: Ismail, Mohamed A.H.; Abou El Ella, Dalal A.; Abouzid, Khaled A.M.; Mahmoud, Amr H. Bioorganic and Medicinal Chemistry, 2012 , vol. 20, # 7 p. 2455 - 2478

Full Text: HTML

Citation Number: 12

Abstract

This work presents the first structure-based activity prediction model for benzothiadiazines against various genotypes of HCV NS5b polymerase (1a, 1b and 4). The model is a comprehensive workflow of structure-based field template followed by guided docking. The field template was used as a pre-filter and a tool to provide hits in good orientation and position. It was created based on detailed molecular interaction field analysis which ...

Related Articles:

Synthesis of benzo-fused five-and six-membered heterocycles by palladium-catalyzed cyclocarbonylation

[Troisi, Luigino; Granito, Catia; Perrone, Serena; Rosato, Francesca Tetrahedron Letters, 2011 , vol. 52, # 33 p. 4330 - 4332]

Inhibitors of HCV NS5B polymerase: Synthesis and structure–activity relationships of N-1-benzyl and N-1-[3-methylbutyl]-4-hydroxy-1, 8-naphthyridon-3-yl …

[Rockway, Todd W.; Zhang, Rong; Liu, Dachun; Betebenner, David A.; McDaniel, Keith F.; Pratt, John K.; Beno, David; Montgomery, Debra; Jiang, Wen W.; Masse, Sherie; Kati, Warren M.; Middleton, Tim; Molla, Akhteruzzaman; Maring, Clarence J.; Kempf, Dale J. Bioorganic and Medicinal Chemistry Letters, 2006 , vol. 16, # 14 p. 3833 - 3838]

Inhibitors of HCV NS5B polymerase: Synthesis and structure–activity relationships of N-1-benzyl and N-1-[3-methylbutyl]-4-hydroxy-1, 8-naphthyridon-3-yl …

[Rockway, Todd W.; Zhang, Rong; Liu, Dachun; Betebenner, David A.; McDaniel, Keith F.; Pratt, John K.; Beno, David; Montgomery, Debra; Jiang, Wen W.; Masse, Sherie; Kati, Warren M.; Middleton, Tim; Molla, Akhteruzzaman; Maring, Clarence J.; Kempf, Dale J. Bioorganic and Medicinal Chemistry Letters, 2006 , vol. 16, # 14 p. 3833 - 3838]

Effect on K ATP Channel Activation Properties and Tissue Selectivity of the Nature of the Substituent in the 7-and the 3-Position of 4 H-1, 2, 4-Benzothiadiazine 1, 1- …

[Raffa,L. et al. Farmaco, Edizione Scientifica, 1962 , vol. 17, p. 331 - 339]

Reaktionen mit N??Sulfinylverbindungen, X1) Benzothiadiazin??Derivate aus N??Sulfinyl??sulfonamiden und N??Aryl??amidinen2)

[Kresze,G. et al. Justus Liebigs Annalen der Chemie, 1968 , vol. 715, p. 223 - 237]

More Articles...