In Silico SAR Studies of HIV-1 Inhibitors

Pharmaceuticals
Ismail HdoufaneDriss Cherqaoui

Abstract

Quantitative Structure Activity Relationships (QSAR or SAR) have helped scientists to establish mathematical relationships between molecular structures and their biological activities. In the present article, SAR studies have been carried out on 89 tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine (TIBO) derivatives using different classifiers, such as support vector machines, artificial neural networks, random forests, and decision trees. The goal is to propose classification models that will be able to classify TIBO compounds into two groups: high and low inhibitors of HIV-1 reverse transcriptase. Each molecular structure was encoded by 10 descriptors. To check the validity of the established models, all of them were subjected to various validation tests: internal validation, Y-randomization, and external validation. The established classification models have been successful. The correct classification rates reached 100% and 90% in the learning and test sets, respectively. Finally, molecular docking analysis was carried out to understand the interactions between reverse transcriptase enzyme and the TIBO compounds studied. Hydrophobic and hydrogen bond interactions led to the identification of active binding sites. The establishe...Continue Reading

References

Aug 5, 2003·Environmental Health Perspectives·Joanna S JaworskaC J Van Leeuwen
Jun 20, 2006·Bioorganic & Medicinal Chemistry·Antreas AfantitisOlga Igglessi-Markopoulou
Sep 2, 2008·European Journal of Medicinal Chemistry·Asim Sattwa Mandal, Kunal Roy
Nov 22, 2008·Journal of Molecular Biology·Stefan G SarafianosEddy Arnold
Feb 28, 2009·Health Economics·Christopher Paul Adams, Van Vu Brantner
Apr 29, 2009·Journal of Computational Chemistry·Garrett M MorrisArthur J Olson
Jan 30, 2010·European Journal of Medicinal Chemistry·Rachid DarnagDriss Cherqaoui
Jun 15, 2010·SAR and QSAR in Environmental Research·R DarnagD Cherqaoui

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Citations

Mar 25, 2020·International Journal of Molecular Sciences·Robert AncuceanuMihaela Dinu
Dec 22, 2019·International Journal of Molecular Sciences·Robert AncuceanuMihaela Dinu
Jul 28, 2020·AAPS PharmSciTech·Safa A Damiati
Dec 29, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Leonid A StolbovVladimir V Poroikov
Feb 5, 2021·International Journal of Pharmaceutics·Ming GaoCushla M McGoverin

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Software Mentioned

Discovery studio
Autodock Vina
Maestro
WEKA
LIBSVM
AutoDock Tools GUI

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