Green synthesis, structural characterization, DFT, molecular docking and biological evaluation of some novel anti-cancer compounds

Abstract

The natural therapeutic properties of pharmacological compounds are used to treat numerous illnesses and various cancer therapies in traditional medicine. In this context, the herbal leaves of Hybanthus enneaspermus, Aegle marmelos and the flowers of Calotropis gigantea were examined by gas chromatography-mass spectrometry (GC-MS) analysis. The results exposed Hybanthus enneaspermus, Aegle marmelos leaves and Calotropis gigantea flowers contain many anti-bacterial, anti-inflammatory and anti-cancer (Prostate cancer, Renal cell carcinoma, Leukemia, colon, skin, colon, liver, prostate, and apoptosis) activity. Thus, there is a higher amount of strong cancer therapy properties present within Calotropis gigantean extract than leaves of Hybanthus enneaspermus, Aegle marmelos in natural medicine. The compounds revealed the potential to cure cancer treatment conformed through molecular docking by using cancer receptors for predicted binding affinity. The crystal structure of 8D59 (METTL1) and ligands were obtained from the Protein Database and PubChem server, ChemDraw Ultra 12.0 software. Among the compounds exhibit the best binding affinity of -8.83 kcal/mol concerning 3', 8, 8'-Trimethoxy-3-piperidyl-2, 2'-binaphthalene-1, 1', 4, 4'-tetrone. These components express ADME properties and also satisfy Lipinski's rules for oral bioavailability. The optimized geometry structure of the bond angle and bond length of seventeen compounds has been obtained by DFT/B3LYP/6-311++G(d, p) set in Gaussian 09W software.