Molecular docking activity of peristrophe bivalvis on non small cell lung cancer
Abstract
Cancer is a genetic disease in which cells are unable to control their functions normally. As cancer develops, old cells will survive when they should die, and new cells will grow when they are not needed. These extra cells can divide endlessly and can form growths called tumors . This research was carried out to know whether peristrophine, apioside, and pelargonidin 3-Sambubioside compounds could be developed as a drug in Non-Small Cell Lung Cancer (NSCLC) with the in silico method at the ROS1 receptor with the Protein Data Bank code 3ZBF with the native ligand crizotinib. Peristrophine, apioside, and pelargonidin 3-Sambubioside compounds have an affinity for ROS1 protein with binding energies of -6.12 kcal/mol on peristrophine, -6.74 kcal/mol on apioside, and -7.54 kcal/mol of pelargonidin 3-Sambubioside. Peristrophine, apioside, and pelargonidin 3-Sambubioside have a molecular mechanism in inhibiting ROS1 in Non-Small Cell Lung Cancer (NSCLC) through the formation of hydrogen bonds in the protein ROS1. From Lipinski's analysis, the peristrophine test compound has met the requirements and seen from the LD50 value of the peristrophine test compound, apioside and pelargonidin 3-Sambubioside has the same toxicity class as the comparison compound, namely crizotinib at class 4 toxicity.
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