Haitham Ahmed Al-Madhagi1
作者信息
- 1. Biochemical Technology Program,Dhamar University,Dhamar,Yemen
- 折叠
摘要
Abstract
Objective Loxosceles spider bite accidents are rising in wide areas of the world which neces-sitates the exploration of natural inhibitors to inhibit the most significant enzymes,namely sphingomyelinase D(Smase D)and hyaluronidase.Methods Virtual screening using traditional Chinese medicine(TCM)against Smase D(PDB ID:2F9R)and hyaluronidase was performed by the DrugRep server.Absorption,distribution,metabolism,and excretion(ADME)parameters were predicted via the same server.In addi-tion,molecular dynamics(MD)simulation was conducted using CABS-flex 2.0 tool to priorit-ize the best potential natural inhibitors.Results Tiliroside and Digitoxin were the best natural inhibitors from TCM to Smase D and hyaluronidase in terms of molecular docking and ADME parameters,while Digitoxin and β-carotene were the most potent inhibitors against hyaluronidase.MD simulations demon-strated the stability of the docked complexes.Conclusion In-silico inhibition of Loxosceles spidervenom enzymes through TCM was demonstrated,which deserves wet-lab experimentation.关键词
斜蛛属蜘蛛/鞘磷脂酶D/中医药/分子对接/分子动力学模拟/吸收、分布、代谢与排泄(ADME)Key words
Loxosceles spider/Sphingomyelinase D(Smase D)/Traditional Chinese medicine(TCM)/Molecular docking/Molecular dynamics(MD)simulations/Absorption,distribution,metabolism,and excretion(ADME)
