MOLECULAR DOCKING STUDIES OF A FEW NOVEL PYRIMIDINE DERIVATIVES AS REVERSE TRANSCRIPTASE HIV-1 INHIBITORS
Journal Title: International Journal of Pharmaceutical Sciences and Research (IJPSR) - Year 2019, Vol 10, Issue 9
Abstract
Anti-HIV drug discovery has been increasingly focusing on HIV-1- reverse transcriptase as a potential therapeutic target. Pyrimidine-based derivatives are studied for their HIV-1 reverse transcriptase inhibition activities using in-silico techniques. The library of 19 pyrimidine-based derivatives designed using computer-based molecule designed software and docked with HIV-1 reverse transcriptase enzyme using AutoDock. The reported binding energies for the library of molecules are ranging from -9.43Kcal/mole to -13.19 Kcal/mole, with the precision of ±1 Kcal/mole. It is concluded that the presence of –CH2OH at R1 position suitable for hydrogen bonding and –C6H5 group enhance the negative binding energy (ΔG Kcal/mole).
Authors and Affiliations
R. S. Halmare et al.
Keywords
Related Articles
- EP ID EP627263
- DOI 10.13040/IJPSR.0975-8232.10(9).4201-06
- Views 60
- Downloads 0
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