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Qsar and Docking Studies of Some 1,2,3,4-Tetrahydropyrimidines: Evaluation of Gp41 As Possible Target for Anti-Hiv-1 Activity Publisher



Sepehri S1 ; Gharagani S2 ; Saghaie L1 ; Aghasadeghi MR3 ; Fassihi A1
Authors
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Authors Affiliations
  1. 1. Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, 81746-73461, Iran
  2. 2. Department of Bioinformatics, Institute of Biophysics and Biochemistry, Tehran Univesity of Medical Sciences, Tehran, Iran
  3. 3. Department of Aids and Hepatitis, Pasteur Institute of Iran, Tehran, Iran

Source: Medicinal Chemistry Research Published:2015


Abstract

Inhibition of gp41 protein was proposed as a possible mechanism for the anti-HIV-1 properties of some 4-aryl-1,2,3,4-tetrahydropyrimidine-2(1H)-one (thione) derivatives. Two different in silico approaches, namely quantitative structure activity relationship (QSAR) and molecular docking studies were performed to characterize the relation between the structural features and the anti-HIV-1 activity and investigating the mode of interaction of the compounds with gp41. In the QSAR approach, free least squares support vector machine was used to derive a non-linear model based on the most important descriptors responsible for the activity of the compounds selected by stepwise multiple linear regression method. Docking results proved that the studied molecules have the optimum key interactions including hydrogen bonding, hydrophobic, electrostatic, π-π and cation-π interactions with the specific inhibitor binding site of gp41. © 2014 Springer Science+Business Media New York.
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