In-silico study on anti-cancer activity of selected alkaloids from catharanthus roseus

Abstract

Cancer still remains one of the dangerous infirmities among Homo sapiens. The vulnerability of this disease in homeopathic world is still grievous. This work was aimed at identifying the descriptors which describe anti-cancer activities of the alkaloid(s) present in Catharanthus roseus and to investigate the non-bonding interactions between the studied compounds with highest binding affinity and the receptors. Hence, ten alkaloids compounds from Catharanthus roseus were optimized using Spartan 14 and docking study was accomplished via Pymol, Autodock Tool, Auto dock vina and discovery studio. The selected descriptors obtained from the studied alkaloids in Catharanthus roseus described the biological properties of the studied compounds. Effective correlation was also observed between MW, HBD, HBA, DM for compound A and 3-alpha-hydroxysteroid dehydrogenase type 3 (4xo6) and matriptase (2gv6) while BG, MW, Log P, HBA, HBD for compound E and Mesenchymal-Epithelial Transition Factor (C-met) Kinase (PDB ID: 2wgj) were correlated. More so, the calculated binding affinity revealed that compound A and E (-10.0 kcal/mol and-8.3 kcal/mol) possess ability to inhibit 3α-hydroxysteroid dehydrogenase type 3, Matriptase and mesenchymal-epithelial transition factor (C-met) kinase than other studied compounds as well as Etoposide (Standard). The predicted ADMET properties for compound A and E were observed to be fairly similar to the ADMET propertied of the referenced drug (5-FU). In this work, it was observed that the selected alkaloids from Catharanthus roseus possess potential ability to inhibit the studied cancer cell.