Molecular Docking Study of Alfalfa (Medicago Sativa) Against Integrase 1 Enzyme to Prevent HIV Disease Progress

This study focusses on to design an alternative drug for HIV disease through the inhibition of HIV integrase 1 by simple sugars extracted from alfalfa flower. This has actually been done by obstructing the activity of the enzyme and it gives a potential therapeutic target for HIV. Using molecular docking simulation, the sugars extracted from alfalfa were prepared and docked against the enzyme integrase 1. The ligands formed between amino acids residues and their counterpart sugars were analyzed. H-bonding as well as lowest binding energy (Kcal/mol) used to compare the inhibition capability of sugars. Both L-fructose and arabinose bonded at CCD motif; L-fructose interacted with eight amino acids residue forming ten hydrogen bonds. Arabinose bonded with six amino acids residues; Val80(M), Asn170(M), Tyr172(M), Tyr140(M), Glu83(M), Val106(M) forming nine hydrogen bonds and the energy needed for such bonds reached to -5.2 Kcal/mol. Galactose molecule could interact with six different amino acids located at the second target NTD region forming nine hydrogen bonds with lowest binding energy to -6.0 Kcal/mol. Both mannose and xylose sugars formed linkages on the NTD region as well as CCD region. The phytochemicals derived from alfalfa provide an outstanding backing for the lead drug against HIV disease progress.