In-silico designing of acyclic nucleoside phosphonates and their anti-HIV potential

Dipti Yadav,Ramendra K Singh,Madhu Yadav,Anuradha Singh

doi:10.1186/1471-2334-12-s1-p3

Dipti Yadav, Ramendra K Singh + Show 2 more

Open Access

https://doi.org/10.1186/1471-2334-12-s1-p3

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Journal: BMC infectious diseases	Publication Date: May 4, 2012
License type: cc-by

Affiliation: University of Allahabad

Abstract

Method The object of our study is to develop newer nucleoside phosphonate analogs bearing unsaturation and modifications in heterogenous bases and prediction of their antiHIV potential. Designing is done keeping the Lipinski’s Rule of Five in focus. The diphosphates of compounds have been docked into the active site of wild type HIVRT (PDB: ID 2B6A). The forcefield of the Chemistry at Harvard Macromolecular mechanics (CHARMm) was applied to 3D models of PD HIV RT-nevirapine complex and synthesized ligands. The energy function is based on separable internal coordinate terms and pair wise non-bond interaction terms.

Highlights

Reverse transcriptase, the viral enzyme, is a key target in the search for effective drugs useful for AIDS therapy and has critical roles in the life cycle of the human immunodeficiency virus type 1 (HIV-1), the causative agent of AIDS
HIV replication can be blocked by inhibition of the enzyme HIV RT
The object of our study is to develop newer nucleoside phosphonate analogs bearing unsaturation and modifications in heterogenous bases and prediction of their antiHIV potential

Summary

Background

The viral enzyme, is a key target in the search for effective drugs useful for AIDS therapy and has critical roles in the life cycle of the human immunodeficiency virus type 1 (HIV-1), the causative agent of AIDS. Method The object of our study is to develop newer nucleoside phosphonate analogs bearing unsaturation and modifications in heterogenous bases and prediction of their antiHIV potential. Designing is done keeping the Lipinski’s Rule of Five in focus. The diphosphates of compounds have been docked into the active site of wild type HIVRT (PDB: ID 2B6A). The forcefield of the Chemistry at Harvard Macromolecular mechanics (CHARMm) was applied to 3D models of PD HIV RT-nevirapine complex and synthesized ligands. Published: 4 May 2012 doi:10.1186/1471-2334-12-S1-P3 Cite this article as: Yadav et al.: In-silico designing of acyclic nucleoside phosphonates and their anti-HIV potential.

Result

Conclusion