International Journal of Drug Delivery Technology
Volume 15, Issue 2

Repurposing of Nemiralisib as a Potential CDK4 Inhibitor for Breast Cancer Treatment: A Ligand-Based Virtual Screening and Docking Study

Pankaj Jadhav1, Godfrey Mathews1, Aaditya Chayani1, Surekha Salgar2

1Dr. Shivajirao Kadam College of Pharmacy, Kasabe Digraj, Sangli, Affiliated to Shivaji University, Kolhapur, M.S., India

2Gahlot Institute of Pharmacy, Koparkhairane, Navi Mumbai, Affiliated to University of Mumbai, M.S., India 

Received: 13th Mar, 2025; Revised: 19th May, 2025; Accepted: 29th May, 2025; Available Online: 25th Jun, 2025 

ABSTRACT

As part of the drug repurposing efforts, a pliable PI3K inhibitor Nemiralisib that was developed for use in respiratory diseases was studied for her potential use as a new CDK4 inhibitor in the treatment of breast cancer. Utilization of ligand based virtual screening and molecular docking studies further revealed an appreciable binding affinity of Nemiralisib to CDK4 with a docking score of – 11.1 which is markedly similar to that of an already established CDK4/6 inhibitor, Abemaciclib (-11.5). From structural studies, it was clear that Nemiralisib binds to the CDK4 binding pocket using several residues such as GLU11, ILE12 and ASP97 in a way similar to how Abemaciclib does. Moreover, additional synergy prediction studies using the PISCEScsm platform anticipated the effects of the combination, especially in breast cancer of Nemiralisib with Fulvestrant and Tamoxifen to be more than additive. All these data support the idea that Nemiralisib may be a useful drug to add to the treatment of hormone receptor-positive breast cancer and improve currently existing therapies. This study opens doors of using Nemiralisib in the field of oncology, with an encouraging avenue of treatment for breast cancer patients.

Keywords: Drug Repurposing, Nemiralisib, CDK4 Inhibition, Breast Cancer, Virtual Screening, Molecular Docking, Synergy Prediction, Fulvestrant, Tamoxifen, In Silico Studies, Cancer Therapy, CDK4/6 Inhibitors.

How to cite this article: Pankaj Jadhav, Godfrey Mathews, Aaditya Chayani, Surekha Salgar. Repurposing of Nemiralisib as a Potential CDK4 Inhibitor for Breast Cancer Treatment: A Ligand-Based Virtual Screening and Docking Study. International Journal of Drug Delivery Technology. 2025;15(2):539-44. doi: 10.25258/ijddt.15.2.22

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