EXPLORING 3D MOLECULAR STUDIES OF DIKETOPIPERAZINE ANALOGUES ON Staphylococcus aureus DEHYDROSQUALENE SYNTHASE USING GLIDE-XP
Abstract: There is a strong
correlation between 3D molecular docking result with dehydrosqualene synthase
protein and antibacterial activity against Staphylococcus aureus (S. aureus) of
the pyrazoline analogues. The enzyme has been known as important protein for
the synthesis of staphyloxanthin in S. aureus. Diketopiperazine analogues have
similar structure to pyrazoline. Glide-XP, Schrodinger application that seeks
for molecular docking screening between ligand and protein target is designed
for speed, efficiency, and accuracy to conduct discovery efforts. The research
report the three-dimension molecular studies diketopiperazine analogues for
their antibacterial activity on dehydrosqualene synthase of S. aureus using
Glide-XP. Analogues compound of diketopiperazine and curcumin has been
calculated their geometry optimization using Gaussian-Density Functional Theory
method. These 3D-optimized ligands along with reference ligands obtained from
bindingDB database, MIMICs fingerprint shape screening and the compound from
previous research were performed on dehydrosqualene synthase (2ZCO) for their
docking score. The lowest values docking score were analyzed with multiple
linear regressions. The results suggest that the diketopiperazine framework is
a prospective template for modification and optimization to accomplish better
potency of antibacterial activity in laboratory testing.
Keywords: diketopiperazine,
Glide-XP, docking score, Staphylococcus aureus, multiple linear regression
Penulis: Broto Santoso
Kode Jurnal: jpfarmasidd120258
