QSAR Studies of HIV-1 Reverse Transcriptase Inhibitory Activity of Benzoxazine Derivatives with Method of Polarizable Continuum Model

doi:10.3969/j.issn.0251-0790.2012.08.029

Abstract

Abstract:

In order to find better anti-human immunodeficiency virus (HIV) drugs, quantum chemical para-meters of nineteen benzoxazine derivatives were calculated using polarizable continuum model (PCM) method. An excellent partial least square (PLS) regression equation (r=0.976,s=0.111) was established. The squared cross-validation correlation coefficient(Q²=0.914) was obtained using the leave-one-out method. The results are useful for designing more effective anti-HIV drugs.

Key words: Benzoxazine derivative, Quantitative structure activity relationship, Solvent effect, Anti-human immunodeficiency virus(HIV), Partial least square

CLC Number:

O641

TrendMD:

XIA Jian, LI Jiang-Bo. QSAR Studies of HIV-1 Reverse Transcriptase Inhibitory Activity of Benzoxazine Derivatives with Method of Polarizable Continuum Model[J]. Chem. J. Chinese Universities, 2012, 33(08): 1794.

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QSAR Studies of HIV-1 Reverse Transcriptase Inhibitory Activity of Benzoxazine Derivatives with Method of Polarizable Continuum Model

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