Research On Anti-tumor Activity Of Three Magnolia Plants Based On Reverse Docking

Nowadays,more and more people are seriously threatened by malignant tumors.According to the World Health Organization(WHO),in 2018,the number of new malignant tumor cases has been 18.1 million and more than 9.6 million people have died because of malignant tumors in the word.It has become the second leading cause of death in the world.Both incidence and the mortality rate have shown a sharp increase year by year.The therapeutic effects achieved by traditional treatment methods(chemotherapy,radiotherapy,and surgery)are difficult to meet people's expectations and have obvious toxic and side effects.Due to antitumor molecular targeted therapy has many advantages,such as good specificity and low toxicity,it has become a hot research topic and get more popular.As a traditional medicinal plant,Magnolia sargentiana.Magnolia liliflora Desr.and Manglietia hookeri.have good therapeutic value for many diseases such as clearing qi and relieving asthma,eliminating dampness and guiding indigestion,soothing liver and regulating Qi,the treatment of rhinitis,headache,hypotension in the southwestern region.However,in terms of anti-tumor activity,few studies on the three traditional medicinal plants are done.Therefore,the anti-tumor or anti-cancer studies of 37 compounds extracted from Magnolia sargentiana.Manglietia hookeri.and Magnolia liliflora Desr.were performed by reverse docking and PharmaDB pharmacophore database.At the same time,the mechanisms of interaction between compounds and related cancer target proteins were analyzed by Discovery Studio 3.5 software.ADMET module from Discovery Studio 3.5 software was used to analyze the pharmacokinetic and toxicological properties of the compounds.Finally,six compounds extracted from Magnolia liliflora Desr.were selected for in vitro activity inhibition test.Reverse molecular docking results of 37 compounds show that the 33 compounds have certain binding properties to related cancer target proteins,except compounds 3,4,14,and 15.Among them,the experimental screening for the biological activity of compounds extracted from Magnolia officinalis can mainly focus on oral cancer,colorectal cancer,breast cancer,hepatocellular carcinoma;The experimental screening for the biological activity of compounds extracted from Manglietia hooker.can be mainly focused on breast cancer,colorectal cancer;The experimental screening for the biological activity of compounds extracted from Magnolia liliflora Desr.can be focused on cancers or tumor such as pancreatic cancer,nasopharyngeal cancer,lung cancer,breast cancer,prostate cancer,and liver cancer.Flexible docking results of 33 compounds show that 23 compounds have passed the screening.The pharmacokinetic and toxicological prediction results of the compounds show that 19 compounds meet the set standards of 95%and 99%confidence levels of BBB permeability and HIA model respectively.They have the potential drug-making possibilities.In Vitro Inhibition Experiments of six compounds extracted from Magnolia liliflora Desr.show that six compounds have certain inhibitory effects on human breast cancer cells(MCF-7)and human pancreatic cancer cells(BXPC-3).The Inhibition rate is increasing with increasing medicine concentration.The above results provide theoretical basis and reference for further research on antitumor of these three Magnolia.plants.