Qi Yj*, Lu Hn, Zhao Ym, Wang Z, Ji Yj and Jin Nz
As a traditional Chinese medicine, Shuangdan capsule (SDC), has been used to treat hyperlipoidemia over the past years. Molecular docking analysis indicated that these lipophilic terpenoid compounds have considerably low bonding energies against the therapeutic target pancreatic lipase (PL). The most active six molecules are all enclosed by amino acids ASP79, TYR114, GLU175, PRO180, PHE215, GLY216 and LUE264, among which, hydrophobic interaction, hydrogen bond and repulsive forces play extremely important roles. It is worth noting that most of the local minima of molecular electrostatic potentials on van der Waals (vdW) surface are increased while the maxima negative ones are decreased simultaneously, implying that the electrostatic potential tends to be stable. From the topological analysis of the protein-protein interaction (PPI) network, PNLIP related genes are also proved to be pivotal targets for hyperlipidemia, such as LPL, AGK, MGLL, LIPE, LIPF and PNPLA2. Further GO analysis indicated that lipophilic terpenoid compounds may reduce the blood lipid by taking part in the lipid catabolic process, the extracellular space and the cellular components of the extracellular region part and the triacylglycerol lipase activity.
Pancreatic lipase, Molecular docking, Quantum chemical calculations, Molecular electrostatic potential, Protein-protein interaction
China-Malasia National Joint laboratory, Biomedical research center, Northwest Minzu University, Lanzhou, Department of Life Sciences and Biological Engineering, Northwest Minzu University, Lanzhou, Department of Chemical Engineering, Northwest Minzu University, Lanzhou, Department of pharmaceutical sciences, Zunyi medical university, Zhuhai, China-Malasia National Joint laboratory, Biomedical research center, Northwest Minzu University, Lanzhou, Gansu Province Computing Center, Lanzhou