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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.20931
|2 doi
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|a pubmed24n0595.xml
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|a (DE-627)NLM178349585
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|a (NLM)18351618
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Sapre, Nitin S
|e verfasserin
|4 aut
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|a Computational modeling of tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone derivatives
|b an atomistic drug design approach using Kier-Hall electrotopological state (E-state) indices
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 11.08.2008
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|a Date Revised 16.06.2008
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|a published: Print
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|a Citation Status MEDLINE
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|a 2008 Wiley Periodicals, Inc.
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|a Quantitative structure-activity relationships (QSAR), based on E-state indices have been developed for a series of tetrahydroimidazo-[4,5,1-jk]-benzodiazepinone derivatives against HIV-1 reverse transcriptase (HIV-1 RT). Statistical modeling using multiple linear regression technique in predicting the anti-HIV activity yielded a good correlation for the training set (R(2) = 0.913, R(2)(adj) = 0.897, Q(2) = 0.849, MSE = 0.190, F-ratio = 59.97, PRESS = 18.05, SSE = 0.926, and p value = 0.00). Leave-one-out cross-validation also reaffirmed the predictions (R(2) = 0.850, R(2)(adj) = 0.824, Q(2) = 0.849, MSE = 0.328, and PRESS = 18.05). The predictive ability of the training set was also cross-validated by a test set (R(2) = 0.812, R(2)(adj) = 0.799, Q(2) = 0.765, MSE = 0.347, F-ratio = 64.69, PRESS = 7.37, SSE = 0.975, and p value = 0.00), which ascertained a satisfactory quality of fit. The results reflect the substitution pattern and suggest that the presence of a bulky and electropositive group in the five-member ring and electron withdrawing groups in the seven-member ring will have a positive impact on the antiviral activity of the derivatives. Bulky groups in the six-member ring do not show an activity-enhancing impact. Outlier analysis too reconfirms our findings. The E-state descriptors indicate their importance in quantifying the electronic characteristics of a molecule and thus can be used in chemical interpretation of electronic and steric factors affecting the biological activity of compounds
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|a Journal Article
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|a Anti-HIV Agents
|2 NLM
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|a Benzodiazepinones
|2 NLM
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| 700 |
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|a Pancholi, Nilanjana
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Gupta, Swagata
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Sapre, Neelima
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 11 vom: 30. Aug., Seite 1699-706
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:29
|g year:2008
|g number:11
|g day:30
|g month:08
|g pages:1699-706
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|u http://dx.doi.org/10.1002/jcc.20931
|3 Volltext
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