Background: Increasing the resistance issue has become the reason for the development of new antibacterial in
crucial condition. Many ways are tracked to determine the most effective antibacterial agent. Some proteins that are a key
role in bacteria metabolism are targeted including MurA in cell wall biosynthesis and gelatinase biosynthesis-activating
pheromone (GBAP) in Fsr Quorum Sensing (QS) system.
Objective: The objective of this research is the analysis of compounds 1-4 from M. pendans as antibacterial and anti-QS activity trough protein inhibition by in silico study; focus on the structure-activity relationships, to appraise their role as an antibacterial and anti-QS agent in the molecular level.
Method: Both activities of M. pendans compounds (1-4) were analyzed by in silico, comparing to Fosfomycin, Ambuic acid, Quercetin, and Taxifolin as a standard. Chemical structures of M. pendans compounds were converted using an online
program molview. The compounds were docked to MurA, GBAP, gelatinase and serine protease using Autodock Vina in
Pyrx 0.8 followed PYMOL to visualization and proteis.plus program to analyze of the complex.
Results: All compounds from M. pendans bound on MurA, GBAP, gelatinase and serine protease except compound 2. This
biflavonoid did not attach to MurA and serine protease yet is the favorable ligand for GBAP and gelatinase with the binding
affinity of -6.9 and -9.4 Kcal/mol respectively. Meanwhile, for MurA and serine protease, compound 4 is the highest of
bonding energy with values of -8.7 and -6.4 Kcal/mol before quercetin (MurA, -8.9 Kcal/mol) and taxifolin (serine protease,
Conclusion: Based on the data, biflavonoid acts better as anti-QS than an inhibitor of MurA enzyme while the others can be
acted into both of them either therapeutic agent of anti-QS or antibacterial agent of MurA inhibitor.