Molecular recognition pattern of cytotoxic alkaloid vinblastine with multiple targets

- Multitarget affinity of cytotoxic alkaloid vinblastine (VLB) has been investigated.
- Interaction profiles of VLB with DNA, HSA and tubulin have been compared using exhaustive molecular docking and QM-MM calculations.
- Vinblastine tends to bind with multiple receptors in a pose that is closer to its crystal geometry.
- Hydrophobic interactions were found to be more significant for vinblastine binding.
- The number of H-bonds or cation-pi bonds do not have significant role in binding affinity variations.