Molecular Docking of Fenticonazole: Unveiling Its Therapeutic Potential in Breast and Lung Cancer

In India, lung cancer is one of the leading cancers in terms of both incidence and mortality, while breast cancer is the most frequently diagnosed cancer among women. Repurposing of drugs has been done for its anticancer activity by molecular docking studies. Fenticonazole, antifungal drug belonging to imidazole group, was selected as the ligand for molecular docking analysis against Estrogen receptor and the CCND1-CDK4-P21 complex for Breast cancer and Lung cancer respectively in this study. Docking simulations were performed using AutoDock software (UCSF-Chimera©, version 1.5.7. Fenticonazole exhibits significant binding affinity with the Estrogen receptor (−12.5 kcal/mol) and the CCND1-CDK4-P21 complex (−11.8 kcal/mol). Docking of Fenticonazole with the Estrogen receptor revealed the formation of hydrogen bonds (LEU 384, ARG 394), van der Waals interactions (LEU 349, GLU 353, LEU 387, MET 528, PHE 404) and alkyl interactions (LEU 525). For the CCND1-CDK4-P21 complex, Fenticonazole formed hydrogen bonds (VAL 77, PHE 78) and van der Waals interactions (LEU 65, LEU 188, GLU 75, CYS 68, CYS 73). The research findings of this study pave the way for further experimental validation and in vivo studies to establish Fenticonazole's efficacy and safety in cancer treatment.