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- W2126240550 abstract "Tetrahydro-imidazo[4,5,l-jk][1,4]-benzodiazepin-2 (1 H)one (TIBO) is a noncompetitive non nucleotide antiretroviral drug with a specific allosteric binding site of HIV-1 RT. The conformational analysis shows that the effect of the drug depends on the potential energy which varied due to the beta rotatable dihedral angles (N6 - C15 - C16 = C17) of the TIBO side chain. The change of binding energy between TIBO and HIV-RT due to the variation in beta rotatable dihedral angles was determined. The theoretical simulation for a step size of 30 degrees variation from 0 to 90 degree changes was performed. The derived binding energies range from 0 to 8 kcal/mol. Changes in the beta dihedral angle conformation critically affects the binding energy. TIBO derivatives that affect the beta angle can change the binding energy between drug and HIV-RT and this can affect drug activity." @default.
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- W2126240550 date "2007-02-05" @default.
- W2126240550 modified "2023-09-26" @default.
- W2126240550 title "Analysis of binding energy activity of TIBO and HIV-RT based on simple consideration for conformational change" @default.
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- W2126240550 doi "https://doi.org/10.5897/ajb2007.000-2003" @default.
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