2D autocorrelation modelling of the anti-HIV HEPT analogues using multiple linear regression approaches

作者: Amir Najafi , Soheil Sobhan Ardakani

DOI: 10.1080/08927022.2010.520134

关键词:

摘要: A quantitative structure–anti HIV-1 activity relationship study has been applied in a series of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio)thymine] analogues acting as non-nucleoside reverse transcriptase inhibitors. The relevant 2D autocorrelation descriptors for deriving relation between the anti-HIV and structural properties were selected by multiple linear regression approach. Analysis resulting model revealed correlation coefficient root mean square error 0.859 0.503, respectively. predictive ability indicates that this can be used virtual library screening databases novel potent agents.

参考文章(47)
Jennifer A. Sandberg, Aivd William Slikkek, Developmental pharmacology and toxicology of anti-HIV therapeutic agents: dideoxynucleosides. The FASEB Journal. ,vol. 9, pp. 1157- 1163 ,(1995) , 10.1096/FASEBJ.9.12.7672508
Maria L. Barreca, Jan Balzarini, Alba Chimirri, Erik De Clercq, Laura De Luca, Hans Dieter Höltje, Monika Höltje, Anna Maria Monforte, Pietro Monforte, Christophe Pannecouque, Angela Rao, Maria Zappalà, Design, synthesis, structure-activity relationships, and molecular modeling studies of 2,3-diaryl-1,3-thiazolidin-4-ones as potent anti-HIV agents. Journal of Medicinal Chemistry. ,vol. 45, pp. 5410- 5413 ,(2002) , 10.1021/JM020977+
Ravindra K. Rawal, Yenamandra S. Prabhakar, S.B. Katti, E. De Clercq, 2-(Aryl)-3-furan-2-ylmethyl-thiazolidin-4-ones as selective HIV-RT inhibitors. Bioorganic & Medicinal Chemistry. ,vol. 13, pp. 6771- 6776 ,(2005) , 10.1016/J.BMC.2005.07.063
John D. Walker, Joanna Jaworska, Mike H.I. Comber, T. Wayne Schultz, John C. Dearden, Guidelines for developing and using quantitative structure-activity relationships. Environmental Toxicology and Chemistry. ,vol. 22, pp. 1653- 1665 ,(2003) , 10.1897/01-627
H. Bazoui, M. Zahouily, S. Boulajaaj, S. Sebti, D. Zakarya, QSAR for anti-HIV activity of HEPT derivatives Sar and Qsar in Environmental Research. ,vol. 13, pp. 567- 577 ,(2002) , 10.1080/1062936021000020035
Julio Caballero, Miguel Garriga, Michael Fernández, 2D Autocorrelation modeling of the negative inotropic activity of calcium entry blockers using Bayesian-regularized genetic neural networks. Bioorganic & Medicinal Chemistry. ,vol. 14, pp. 3330- 3340 ,(2006) , 10.1016/J.BMC.2005.12.048
Asim Sattwa Mandal, Kunal Roy, Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives European Journal of Medicinal Chemistry. ,vol. 44, pp. 1509- 1524 ,(2009) , 10.1016/J.EJMECH.2008.07.020
Peter Willett, Similarity-based virtual screening using 2D fingerprints Drug Discovery Today. ,vol. 11, pp. 1046- 1053 ,(2006) , 10.1016/J.DRUDIS.2006.10.005
Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu, QSAR study of anti-HIV HEPT analogues based on multi-objective genetic programming and counter-propagation neural network Chemometrics and Intelligent Laboratory Systems. ,vol. 83, pp. 91- 98 ,(2006) , 10.1016/J.CHEMOLAB.2006.01.009