Isolation, structural elucidation and molecular docking studies of apoptosis potency of a new furostane-type steroidal saponin isolated from the leaves of Dracaena cambodiana.

A phytochemical study on the leaves of Dracaena cambodiana led to the isolation and elucidation of one new furostane-type steroidal saponin (1), namely cambodiasaponin A. The binding potentials of cambodiasaponin A as target proteins 6GL8, 6QGG of BCL-2 and 3QKD, 2YXJ of BCL-XL inhibitors of colon cancer were examined using molecular docking simulations. Cambodiasaponin A showed good binding affinity (-3.00 kcal/mol for 6GL8 and -3.10 kcal/mol for 6QGG) and higher binding affinity (-7.70 kcal/mol for 3QKD and -6.43 kcal/mol for 2YXJ), as well as binding abilities equivalent to 5-Fluorouracil (-3.59, -3.50, -3.58 and -3.53 kcal/mol, respectively). The drug-likeness of cambodiasaponin A and 5-Fluorouracil was conducted based on ADMET predictions, verifying all the pharmacokinetic properties and toxicity. DFT analysis showed cambodiasaponin A with higher HOMO energy and increased LUMO energy compared to 5-Fluorouracil, along with a smaller energy gap, indicating enhanced reactivity and electron-donation capacity, reduced hardness, and increased softness.