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Computer modeling and synthesis of small molecule gp41 inhibitors
Author(s) -
Smith Kellie Nicole,
Smith Marilyn,
Smith Richard
Publication year - 2008
Publication title -
the faseb journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.709
H-Index - 277
eISSN - 1530-6860
pISSN - 0892-6638
DOI - 10.1096/fasebj.22.1_supplement.1024.3
Subject(s) - gp41 , conjugate , human immunodeficiency virus (hiv) , glycoprotein , chemistry , small molecule , peptide , combinatorial chemistry , molecule , computational biology , biochemistry , virology , biology , antigen , organic chemistry , immunology , mathematical analysis , mathematics , epitope
The process of membrane fusion of the Human Immunodeficiency Virus Type 1 (HIV‐1) to the host cell has recently been a target for small molecule inhibitors. With inhibitors such as peptidic T20, viral entities are unable to infect host cells and HIV infection is suppressed. Based on the success of T20, non‐peptide small molecule inhibitors of gp41 (HIV‐1 envelope glycoprotein) will be investigated to determine if the same HIV‐suppression results are obtained. Previous attempts by others include two N‐carboxyphenylpyrrole ring derivatives. Their analysis has led to the development of a novel class of inhibitors, the phenylalkyl phenylacetic acids (PAPAs). In this work, derivatives of the PAPA class of compounds were modeled. Each derivative underwent conjugate gradient energy minimization followed by Monte Carlo simulation. Results gave energetic and structural information about the potential compounds. Synthetic procedures were carried out for one analog, PHO2Cm. The synthetic procedure was accomplished and will be used in the future for compounds that show computational inhibitory activity.