Pharmacological Research - Modern Chinese Medicine (Sep 2022)
In-silico pharmacology against cancer of a novel phytosterol Dendrosterone isolated from plant Dendrobium ochreatum
Abstract
Background: As the unique value of medicinal Dendrobium species has gradually been recognized, the growing demand is causing pressure on wild populations. The present work aimed to perform in-silico study of a novel phytosterol isolated from Dendrobium ochreatum. From phytochemical analysis, the presence of steroids was observed only in chloroform extracts of the stem, and the antimicrobial activities supported the extracts to be the most significant one. Now we are going to perform the docking, and toxicity study of this phytosterol against cancer. Method: The docking study was performed by Autodock-Vina tools. The required proteins have been downloaded from RCSB website. Its toxicity class were predicted by the ProTox-II server (tox.charite.de/protox_II/). Result: The phytosterol has high binding energy against 1M17 protein as EGFR inhibitor. The molecule has been tested for its toxicity. From the result we have come to know that this phytosterol has only immunotoxicity and is under class 5 of toxicity. Conclusion: This isolated steroid was showed high binding energy against 1M17 protein. We have performed also the toxicity study of this scaffold. From the result we can conclude that is molecule is safe (belong to toxic class 5).
