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Tabish Equbal, O. Silakari, M. Ravikumar (2008)
Exploring three-dimensional quantitative structural activity relationship (3D-QSAR) analysis of SCH 66336 (Sarasar) analogues of farnesyltransferase inhibitors.European journal of medicinal chemistry, 43 1
Ching-Chiang Lin, Chen-Kang Chang, Yeou‐Lih Huang, H. Tseng (2007)
Low seroprevalence of hepatitis B surface antibody among nursing students in Taiwan: an implication for boosting.Vaccine, 25 51
Wassila Semaine, Monika Johar, D. Tyrrell, Rakesh Kumar, B. Agrawal (2006)
Inhibition of hepatitis B virus (HBV) replication by pyrimidines bearing an acyclic moiety: effect on wild-type and mutant HBV.Journal of medicinal chemistry, 49 6
Darren Miller, David Boyle, F. Feng, G. Reaiche, Ieva Kotlarski, R. Colonno, A. Jilbert (2008)
Antiviral therapy with entecavir combined with post-exposure "prime-boost" vaccination eliminates duck hepatitis B virus-infected hepatocytes and prevents the development of persistent infection.Virology, 373 2
Rakesh Kumar, Wassila Semaine, Monika Johar, D. Tyrrell, B. Agrawal (2006)
Effect of various pyrimidines possessing the 1-[(2-hydroxy-1-(hydroxymethyl)ethoxy)methyl] moiety, able to mimic natural 2'-deoxyribose, on wild-type and mutant hepatitis B virus replication.Journal of medicinal chemistry, 49 12
Zu-Guang Li, Ke-xian Chen, Hai-ying Xie, Jian-rong Gao (2009)
Quantitative Structure–Activity Relationship Analysis of Some Thiourea Derivatives with Activities Against HIV-1 (IIIB)Qsar & Combinatorial Science, 28
Yang Xiu-fen, X. Heming, Ju Xue-hai, Gong Xuedong (2005)
DFT Study on the QSAR of Nitroaromatic Compound Toxicity to the Fathead MinnowChinese Journal of Chemistry, 23
Ke Yu, G. Sheng, J. Sheng, Yuemei Chen, W. Xu, Xiaoli Liu, H. Cao, Hai-bin Qu, Yiyu Cheng, Lanjuan Li (2007)
A metabonomic investigation on the biochemical perturbation in liver failure patients caused by hepatitis B virus.Journal of proteome research, 6 7
Linlang Guo, Ying Guo, Sha Xiao, Xiao-Juan shi (2005)
Protein kinase p-JNK is correlated with the activation of AP-1 and its associated Jun family proteins in hepatocellular carcinoma.Life sciences, 77 15
A. Shaikh, M. Ismael, C. Carpio, H. Tsuboi, M. Koyama, A. Endou, M. Kubo, E. Broclawik, A. Miyamoto (2006)
Three-dimensional quantitative structure-activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors.Bioorganic & medicinal chemistry letters, 16 22
R. Ying, Cai Zhu, X. Fan, Ning Li, X. Tian, Hong-Bo Liu, Bao-xin Zhang (2007)
Hepatitis B virus is inhibited by RNA interference in cell culture and in mice.Antiviral research, 73 1
J. Gasteiger, M. Marsili (1980)
ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGESTetrahedron, 36
A. Luxembourg, D. Hannaman, K. Wills, R. Bernard, B. Tennant, S. Menne, P. Cote (2008)
Immunogenicity in mice and rabbits of DNA vaccines expressing woodchuck hepatitis virus antigens.Vaccine, 26 32
H. Chih, H. Chih, H. Chiu, Kung Tang, F. Chang, Y. Wu (2001)
Bullatacin, a potent antitumor annonaceous acetogenin, inhibits proliferation of human hepatocarcinoma cell line 2.2.15 by apoptosis induction.Life sciences, 69 11
R. Perrillo (2005)
Current treatment of chronic hepatitis B: benefits and limitations.Seminars in liver disease, 25 Suppl 1
A. Hirashima, Masako Morimoto, E. Kuwano, M. Eto (2003)
Three-dimensional molecular-field analyses of octopaminergic agonists for the cockroach neuronal octopamine receptor.Bioorganic & medicinal chemistry, 11 17
Pi Cheng, Quan Zhang, Yun-bao Ma, Zhi-Yong Jiang, Xue-mei Zhang, Feng-xue Zhang, Ji-Jun Chen (2008)
Synthesis and in vitro anti-hepatitis B virus activities of 4-aryl-6-chloro-quinolin-2-one and 5-aryl-7-chloro-1,4-benzodiazepine derivatives.Bioorganic & medicinal chemistry letters, 18 13
C. Hansch, P. Maloney, T. Fujita, R. Muir (1962)
Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition CoefficientsNature, 194
S. Ramar, Seema Bag, N. Tawari, M. Degani (2007)
3‐D‐QSAR Analysis of 2‐(Oxalylamino) benzoic acid Class of Protein Tyrosine Phosphatase 1B Inhibitors by CoMFA and Cerius2.GAQsar & Combinatorial Science, 26
D. Ariksoysal, Hakan Karadeniz, A. Erdem, Aylin Sengonul, A. Sayıner, M. Ozsoz (2005)
Label-free electrochemical hybridization genosensor for the detection of hepatitis B virus genotype on the development of Lamivudine resistance.Analytical chemistry, 77 15
Jun Xu, Jue Wang, F. Dèng, Zhìhóng Hú, Huálín Wáng (2008)
Green tea extract and its major component epigallocatechin gallate inhibits hepatitis B virus in vitro.Antiviral research, 78 3
Hongbin Yuan, A. Parrill (2005)
Cluster analysis and three-dimensional QSAR studies of HIV-1 integrase inhibitors.Journal of molecular graphics & modelling, 23 4
M. Jung, Jungae Tak, Yongnam Lee, Youngae Jung (2007)
Quantitative structure-activity relationship (QSAR) of tacrine derivatives against acetylcholinesterase (AChE) activity using variable selections.Bioorganic & medicinal chemistry letters, 17 4
Pramod Nair, M. Sobhia (2008)
Quantitative structure activity relationship studies on thiourea analogues as influenza virus neuraminidase inhibitors.European journal of medicinal chemistry, 43 2
Ming-Jiuan Wu, Ching-yi Weng, H. Ding, P. Wu (2005)
Anti-inflammatory and antiviral effects of Glossogyne tenuifolia.Life sciences, 76 10
J. Pawlotsky, J. Pawlotsky, G. Dusheiko, A. Hatzakis, D. Lau, G. Lau, T. Liang, S. Locarnini, Paul Martin, D. Richman, F. Zoulim (2008)
Virologic monitoring of hepatitis B virus therapy in clinical trials and practice: recommendations for a standardized approach.Gastroenterology, 134 2
R. Kadam, N. Roy (2006)
Cluster analysis and two-dimensional quantitative structure-activity relationship (2D-QSAR) of Pseudomonas aeruginosa deacetylase LpxC inhibitors.Bioorganic & medicinal chemistry letters, 16 19
Ke-xian Chen, Hai-ying Xie, Zu-Guang Li, Jian-rong Gao (2008)
Quantitative structure-activity relationship studies on 1-aryl-tetrahydroisoquinoline analogs as active anti-HIV agents.Bioorganic & medicinal chemistry letters, 18 20
Guangfu Yang, Xiaoqin Huang (2006)
Development of quantitative structure-activity relationships and its application in rational drug design.Current pharmaceutical design, 12 35
D. Rogers, A. Hopfinger (1994)
Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property RelationshipsJ. Chem. Inf. Comput. Sci., 34
M. Lill (2007)
Multi-dimensional QSAR in drug discovery.Drug discovery today, 12 23-24
Jin-Can Chen, Li Qian, Yong Shen, Lanmei Chen, K. Zheng (2006)
QSAR Studies on a Series of 7,8‐Dialkyl‐1,3‐diaminopyrrolo‐[3,2‐f]quinazolines with Anticancer ActivityChinese Journal of Chemistry, 24
L. Hall, L. Kier (1995)
Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State InformationJ. Chem. Inf. Comput. Sci., 35
Qi Shen, Q. Lü, Jian-hui Jiang, G. Shen, R. Yu (2003)
Quantitative structure-activity relationships (QSAR): studies of inhibitors of tyrosine kinase.European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences, 20 1
A. Rappé, C. Casewit, K. Colwell, W. Goddard, W. Skiff (1992)
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsJournal of the American Chemical Society, 114
Jiyang Li, Hai Huang, Meiqing Feng, Wei Zhou, Xunlong Shi, P. Zhou (2008)
In vitro and in vivo anti-hepatitis B virus activities of a plant extract from Geranium carolinianum L.Antiviral research, 79 2
Se-ho Kim, Y. Shin, Kwang-Won Hong, Ki-Hwan Chang, Kyung-Hwan Ryoo, S. Paik, Jin-Man Kim, B. Brotman, W. Pfahler, A. Prince (2008)
Neutralization of hepatitis B virus (HBV) by human monoclonal antibody against HBV surface antigen (HBsAg) in chimpanzees.Antiviral research, 79 3
Chronic hepatitis B virus (HBV) infection has caused a global health crisis by infecting more than 400 million people, constituting the ninth leading cause of death in the world. There is an urgent demand for antiviral agents to effectively inhibit HBV infection based on the development of drug resistance and increasing infected numbers. Quantitative structure‐activity relationship (QSAR) models were developed for a series of potent anti‐hepatitis B virus agents comprising 4‐aryl‐6‐chloro‐quinolin‐2‐ones and 5‐aryl‐7‐chloro‐1,4‐benzodiazepines using Cerius2 4.10 software. The best 2D‐QSAR model (r2=0.952 and r2pred=0.989) constructed by the genetic function approximation (GFA) methodology indicates that the activity was mainly governed by E‐State‐keys (S_sssN and S_sCl), electronic descriptor (LUMO), thermodynamic descriptor (Foct) and conformational descriptor (Energy). 3D‐QSAR models were developed based on steric and electrostatic interactions by molecular field analysis (MFA) to investigate the substitutional requirements for the favorable receptor‐drug interaction, showing that electrostatic interactions is crucial for the activity. The models derived can provide a preliminary valuable guidance for continuing search for novel potent anti‐hepatitis B virus agents prior to synthesis.
Chinese Journal of Chemistry – Wiley
Published: Dec 1, 2009
Keywords: ; ; ; ; ; ;
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