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.

Methods: Both activities of M. pendans compounds (1-4) were analyzed by in silico, compared 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, -6.6 Kcal/mol).

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 the therapeutic agent of anti-QS or antibacterial agent of MurA inhibitor.

背景：耐药性问题的增加已成为危急情况下开发新型抗菌药物的原因。跟踪许多方法以确定最有效的抗菌剂。一些在细菌代谢中起关键作用的蛋白质被靶向，包括细胞壁生物合成中的 MurA 和 Fsr 群体感应 (QS) 系统中的明胶酶生物合成激活信息素 (GBAP)。

目的：本研究的目的是通过in silico 研究分析M. pendans 中化合物1-4 的抗菌和抗QS 活性通过蛋白质抑制作用；关注构效关系，在分子水平上评价其作为抗菌和抗QS剂的作用。

方法：通过计算机分析 M. pendans 化合物 (1-4) 的两种活性，并与磷霉素、安布酸、槲皮素和紫杉叶素作为标准品进行比较。使用在线程序 molview 转换 M. pendans 化合物的化学结构。使用 Pyrx 0.8 中的 Autodock Vina 将化合物与 MurA、GBAP、明胶酶和丝氨酸蛋白酶对接，然后使用 PYMOL 进行可视化，并使用 proteis.plus 程序分析复合物。

结果：M. pendans 中的所有化合物都与 MurA、GBAP、明胶酶和丝氨酸蛋白酶结合，除了化合物 2。这种双黄酮类化合物不与 MurA 和丝氨酸蛋白酶结合，但它是 GBAP 和明胶酶的有利配体，结合亲和力为 -6.9 和 -分别为 9.4 大卡/摩尔。同时，对于MurA和丝氨酸蛋白酶，化合物4的结合能最高，分别为-8.7和-6.4 Kcal/mol，排在槲皮素（MurA，-8.9 Kcal/mol）和紫杉叶素（丝氨酸蛋白酶，-6.6 Kcal/mol）之前.

结论：根据数据，双黄酮类化合物作为抗QS的作用优于MurA酶的抑制剂，而其他类黄酮可作为抗QS的治疗剂或MurA抑制剂的抗菌剂。