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Computational modelling, green synthesis and biological activity of arylsulfonilamides as NNRTIs against HIV-1


The development of new and potent anti-HIV compounds has become almost obligatory for the scientific community due to rapid emergence of drug resistant mutations. In pursuance of developing new anti-HIV molecules, we herein report the design, synthesis and anti-HIV properties of a series of potent arylsulfonilamide derivatives as NNRTIs.


Development of arylsulfonilamides as NNRTIs involved both the computational and synthetic methods. On the basis of extensive docking experiments, ten promising compounds out of 55 initially taken were synthesized using green protocols and their in vitro anti-HIV activity assessed in TZM bl cells by luciferase assay and reverse transcriptase (RT) inhibition assay against wild type HIV-1 RT.


The compounds showed very promising in silico results as reflected by their lower ∆G values-high binding affinity, significant scoring functions high RT- ligand stabilization energy and close interatomic contacts through strong H-bonds with Lys103, His235, Tyr318, Lys101 and Val179; pi-pi interaction with Tyr181 and pi-cation interaction through Lys101, which all together predicted high EC50 values. However, the molecules showed unimpressive inhibitory action against HIV-1 under in vitro conditions. The encouraging part of this study was that these compounds behaved as NNRTIs as per our expectations, on the basis of results obtained during HIV-RT assay.


In the present study, it has been observed that promising in silico results are not always corroborated by the desired in vitro results. Nevertheless, it is a part and parcel of drug discovery process, where successful drug development is nearly a hard nut to crack.

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Correspondence to Ramendra K Singh.

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This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver ( applies to the data made available in this article, unless otherwise stated.

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Singh, A., Yadav, M., Singh, N. et al. Computational modelling, green synthesis and biological activity of arylsulfonilamides as NNRTIs against HIV-1. BMC Infect Dis 14 (Suppl 3), E4 (2014).

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