Virtual screening studies on HIV-1 reverse transcriptase inhibitors to design potent leads.
作者： S Vadivelan , TN Deeksha , S Arun , Pavan Kumar Machiraju , Rambabu Gundla
DOI: 10.1016/J.EJMECH.2010.12.022
关键词:
摘要: Abstract The purpose of this study is to identify novel and potent inhibitors against HIV-1 reverse transcriptase (RT). crystal structure the most active ligand was converted into a feature-shaped query. This query used align molecules generate statistically valid 3D-QSAR (r2 = 0.873) Pharmacophore models (HypoGen). best HypoGen model consists three features (one hydrogen bond acceptor, one hydrophobic aliphatic ring aromatic) further validated using known RT inhibitors. designed are subjected docking studies reduce number false positives. We have identified proposed some potential lead as analog based studies.
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sci-hub.se 参考文章(17)
D. Warnke, J. Barreto, Z. Temesgen, Therapeutic review: Antiretroviral drugs The Journal of Clinical Pharmacology. ,vol. 47, pp. 1570- 1579 ,(2007) , 10.1177/0091270007308034
Anderson Coser Gaudio, Carlos Alberto Montanari, HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures Journal of Computer-aided Molecular Design. ,vol. 16, pp. 287- 295 ,(2002) , 10.1023/A:1020280627193
Valerie J. Gillet, Andrew R. Leach, An Introduction to Chemoinformatics ,(2008)
Pornpan Pungpo, Supa Hannongbua, Three-dimensional quantitative structure–activity relationships study on HIV-1 reverse transcriptase inhibitors in the class of dipyridodiazepinone derivatives, using comparative molecular field analysis Journal of Molecular Graphics and Modelling. ,vol. 18, pp. 581- 590 ,(2000) , 10.1016/S1093-3263(00)00053-X
Frederick M. Hecht, Robert M. Grant, Christos J. Petropoulos, Beth Dillon, Margaret A. Chesney, Huan Tian, Nicholas S. Hellmann, Nirmala I. Bandrapalli, Laura Digilio, Bernard Branson, James O. Kahn, Sexual transmission of an HIV-1 variant resistant to multiple reverse-transcriptase and protease inhibitors. The New England Journal of Medicine. ,vol. 339, pp. 307- 311 ,(1998) , 10.1056/NEJM199807303390504
S. Balaji, C. Karthikeyan, N.S. Hari Narayana Moorthy, Piyush Trivedi, QSAR modelling of HIV-1 reverse transcriptase inhibition by benzoxazinones using a combination of P_VSA and pharmacophore feature descriptors Bioorganic & Medicinal Chemistry Letters. ,vol. 14, pp. 6089- 6094 ,(2004) , 10.1016/J.BMCL.2004.09.068
M.L. Barreca, A. Carotti, A. Carrieri, A. Chimirri, A.M. Monforte, M. Pellegrini Calace, A. Rao, Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs). Bioorganic & Medicinal Chemistry. ,vol. 7, pp. 2283- 2292 ,(1999) , 10.1016/S0968-0896(99)00181-9
Kunal Roy, J Thomas Leonard, QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congeners using molecular connectivity and E-state parameters. Bioorganic & Medicinal Chemistry. ,vol. 12, pp. 745- 754 ,(2004) , 10.1016/J.BMC.2003.11.009
Kees Brinkman, Hadewych J.M. ter Hofstede, David M. Burger, Jan A.M. Smeitink, Peter P. Koopmans, Adverse effects of reverse transcriptase inhibitors: mitochondrial toxicity as common pathway. AIDS. ,vol. 12, pp. 1735- 1744 ,(1998) , 10.1097/00002030-199814000-00004
Mahindra T Makhija, Rajesh T Kasliwal, Vithal M Kulkarni, Nouri Neamati, De novo design and synthesis of HIV-1 integrase inhibitors Bioorganic & Medicinal Chemistry. ,vol. 12, pp. 2317- 2333 ,(2004) , 10.1016/J.BMC.2004.02.005