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In silico screening for non-nucleoside HIV-1 reverse transcriptase inhibitors using physicochemical filters and high-throughput docking followed by in vitro evaluation

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Al-Azhar University – Gaza
Bustanji Y.; Al-Masri I.M.; Qasem A.; Al-Bakri A.G.; Taha M.O.
Bustanji, Yasser (8847282600); Al-Masri, Ihab M. (36573119700); Qasem, Ahmad (57197892031); Al-Bakri, Amal G. (8847282800); Taha, Mutasem Omar (7102056385)
8847282600; 36573119700; 57197892031; 8847282800; 7102056385
2009
Chemical Biology and Drug Design
In silico screening for non-nucleoside HIV-1 reverse transcriptase inhibitors using physicochemical filters and high-throughput docking followed by in vitro evaluation
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Faculty of Pharmacy, University of Jordan, 11942 Amman, Jordan; Faculty of Pharmacy, Applied Science Private University, Amman, Jordan; Faculty of Pharmacy, Al-Azhar University, Gaza, Gaza Strip; National Institute of Diabetes and Digestive and Kidney Diseases (NIDDK), National Institutes of Health (NIH), Washington, DC, United States
Bustanji Y., Faculty of Pharmacy, University of Jordan, 11942 Amman, Jordan, Faculty of Pharmacy, Applied Science Private University, Amman, Jordan; Al-Masri I.M., Faculty of Pharmacy, Applied Science Private University, Amman, Jordan, Faculty of Pharmacy, Al-Azhar University, Gaza, Gaza Strip; Qasem A., Faculty of Pharmacy, University of Jordan, 11942 Amman, Jordan, National Institute of Diabetes and Digestive and Kidney Diseases (NIDDK), National Institutes of Health (NIH), Washington, DC, United States; Al-Bakri A.G., Faculty of Pharmacy, University of Jordan, 11942 Amman, Jordan; Taha M.O., Faculty of Pharmacy, University of Jordan, 11942 Amman, Jordan
Y. Bustanji; Faculty of Pharmacy, University of Jordan, 11942 Amman, Jordan; email: bustanji@ju.edu.jo
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10.1111/j.1747-0285.2009.00852.x
Acquired immune-deficiency syndrome; Database virtual screening; Docking simulation; Human immunodeficiency virus type 1 reverse transcriptase; Physicochemical filtration; Reverse transcriptase
Anti-HIV Agents; Binding Sites; Computer Simulation; Crystallography, X-Ray; HIV Reverse Transcriptase; Humans; Physicochemical Processes; Reverse Transcriptase Inhibitors; Software; Human immunodeficiency virus; Human immunodeficiency virus 1; anti human immunodeficiency virus agent; nevirapine; rilpivirine; RNA directed DNA polymerase inhibitor; article; chemical structure; computer model; computer program; controlled study; crystallization; data base; drug screening; drug structure; filter; high throughput screening; Human immunodeficiency virus 1; hydrogen bond; IC 50; in vitro study; molecular docking; molecular weight; physical chemistry; priority journal; virtual reality