Chemical Constituents And Pharmacological Activities Of Cyanobacteria Lyngbya Sp. In Sanya,hainan,computational Simulation Target Prediction And Molecular Docking Of Dolastatin 16

The marine environment is complex and various species of organisms.Special marine environment produces a lot of special natural metabolites.Marine natural products are structural specific metabolites and derivatives of marine organisms that have been preserved for a long time.These substances are mostly structurally diverse and have good bioactivity.They are one of the sources of clinical application of drugs.As we all know,marine cyanobacteria are a group of microbial groups that produce natural toxins and active peptides.Marine cyanobacterial toxins and anti-tumor active substances have become the focus of marine bioactive substances.In order to find novel compounds with good biological activity,The chemical composition and pharmacological activity of cyanobacteria Lyngbya sp.collected from the Lingshui harbour,Sanya,Hainan,China were studied.Three compounds were isolated from this strain of cyanobacteria,namely neo-debromoaplysiatoxin A(A1),neo-debromoaplysiatoxin B(A2),and neo-debromoaplysiatoxin C(A3).These three compounds are novel structures obtained from nature for the first time.Many natural products have complex structure and the mechanism of action is not clear,so the study of activity has been the key and difficult point of natural product research.In this paper,we use the forward docking and reverse docking techniques to perform target prediction and molecular docking for the cyanobacterial extract dolastatin 16.Through the reverse docking platform found its potential targets FKBP1 A,and then use the forward docking software for molecular docking calculation of the target with dolastatin 16,to verify the accuracy of the target,this method can be used to provide new ideas for the discovery and confirmation of drug targets by using computer software.