Evaluation of CDK6 Inhibitory Potential of 16-(Substituted)-Dehydroepiandrosterone Derivatives Using Computational Tools

Background and Objective: The use of corticosteroids in cancer treatment is common, they are especially effective in individuals with substantial peritumoral edema and neurological impairments. The present study aimed to correlate the 57 novel steroidal derivatives with their ability to inhibit CDK6 protein which is an important target for brain cancer. Materials and Methods: The steroidal molecules and their activities were taken from the literature. The molecules were drawn and energies were minimised. The molecular docking studies were performed using the protein CDK6(PDB-6OQO). The 16-substituted epiandrosterone derivatives were evaluated for their binding potential to the protein using AutoDock. Results: The best-docked compound (S228) is showing hydrogen bonding with LYSA: 43, LYSA29 and ASPA: 163, one pi-sigma bond with ALAA: 162 and alkyl binding with LYSA: 29, VALA: 27, ILEA: 19, ILUA: 152. The derivatives possessing 16-(4-nitrobenzylidene) substitution have exhibited higher binding energies in comparison to other substituents. Conclusion: These dehydroepiandrosterone derivatives have exhibited good binding energies for CDK6 protein. The studies have revealed that at position 3, the substitution of electro-negative will enhance the affinity of the molecules towards the protein.