Title:In Silico Discovery of Novel Phytoconstituents of Amyris pinnata as a Mitotic Spindle Kinase Inhibitor
Volume: 12
Issue: 2
Author(s): Ghanshyam R. Parmar*, Ashish P. Shah, Girish U. Sailor and Avinash Kumar Seth
Affiliation:
- Department of Pharmacy, Sumandeep Vidyapeeth, Vadodara-391760, Gujarat,India
Keywords:
In silico design, molecular docking studies, ADMET prediction, Amyris pinnata, assembly checkpoints, natural
medicinal plants.
Abstract:
Background: Despite many successes in the discovery of numerous cancer chemotherapeutic
agents from natural sources, some of the moieties were dropped because of its inefficiency or
serious toxicity. Mitosis is an ordered series of fundamentally mechanical events in which identical
copies of the genome are moved to two discrete locations within the dividing cell. The crucial role
of the mitotic spindle in cell division has identified, which is an important target in cancer chemotherapy.
In the present study, we are reporting molecular docking studies and in silico pharmacokinetic
profiles of selected phytoconstituents obtained from Amyris pinnata.
Methods: Molecular docking studies of selected phytoconstituents were performed using
iGEMDOCK. The crystal structure of the protein was exported from the protein data bank (PDB id:
4C4H). In silico pharmacokinetic profile of selected phytoconstituents was performed using the
SWISSADME server.
Results: Compound AMNP6 showed higher binding affinity as compared to the standard ligand. All
the selected phytoconstituents have passed the Lipinski rule of five and shown no violations.
Conclusion: Good binding affinity and drug likeliness of the AMNP6 suggest that it can be further
investigated and explored as mitotic spindle kinase inhibitor in cancer disease.
