MOLECULAR DOCKING STUDIES OF A FEW NOVEL PYRIMIDINE DERIVATIVES AS REVERSE TRANSCRIPTASE HIV-1 INHIBITORS
AbstractAnti-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).
Article Information
20
4201-4206
904
1010
English
IJPSR
R. S. Halmare * and S. H. Ganatra
Department of Chemistry, Institute of Science, Nagpur, Maharashtra, India.
sunilganatra@gmail.com
22 December 2018
22 March 2019
28 March 2019
10.13040/IJPSR.0975-8232.10(9).4201-06
01 September 2019
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