MOLECULAR DOCKING STUDIES OF A FEW NOVEL PYRIMIDINE DERIVATIVES AS REVERSE TRANSCRIPTASE HIV-1 INHIBITORSAbstract
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).