eng Oriental Scientific Publishing Company Biosciences Biotechnology Research Asia 0973-1245 2026-10-10 23 3 59943 article Harshada Subhash Bhosale 1 Rohit Jaysing Bhor 1 Ashok Yuvraj Dalimbe 2 Sachin Dattatraya Nawale 2 Pranali Satish Pandarkar 2 Divya Ravindra Shivtare 2 Department of Pharmaceutical Chemistry, Pravara Rural College of Pharmacy, Ahmednagar, India Department of Pharmaceutical Chemistry, H.S.B.P.V.T's GOI. Faculty of Pharmacy, Ahilyanagar, India Ovarian cancer remains a major global health challenge, highlighting the need for the discovery of novel therapeutic agents targeting cancer-associated molecular pathways. The present study aimed to design and computationally evaluate a series of imidazolidine derivatives (AM1–AM12) as potential inhibitors of the ovarian cancer-associated target protein 7B6F. The designed compounds were subjected to an integrated in silico evaluation comprising molecular docking, physicochemical property analysis, drug-likeness assessment, ADMET prediction, and protein–ligand interaction analysis. Molecular docking was performed to estimate the binding affinity of the designed derivatives toward the target protein. The compounds exhibited docking scores ranging from −7.1 to −9.9 kcal/mol, indicating favorable binding interactions. Among the evaluated derivatives, AM8, AM9, AM6, and AM7 showed the strongest binding affinities, with their binding modes supported by hydrogen-bonding, hydrophobic, and electrostatic interactions with key amino acid residues within the target binding site. Physicochemical profiling demonstrated that most derivatives possessed acceptable molecular weight, lipophilicity, hydrogen-bonding capacity, and molecular flexibility. ADMET prediction indicated high gastrointestinal absorption for all evaluated compounds, although variations in other pharmacokinetic parameters were observed among the derivatives. Drug-likeness analysis further showed that most compounds complied with established Lipinski, Veber, and Egan criteria, with minimal rule violations. Based on the combined docking, ADMET, physicochemical, and drug-likeness profiles, AM7, AM8, and AM9 were identified as the most promising candidates. Overall, the integrated computational findings suggest that these imidazolidine derivatives may serve as potential lead molecules for ovarian cancer drug discovery and warrant further molecular optimization and experimental validation to confirm their anticancer activity. https://www.biotech-asia.org/vol23no3/integrated-in-silico-investigation-of-imidazolidine-derivatives-targeting-nudt5-pdb-id-7b6f-molecular-docking-admet-and-drug-likeness-assessment/ ADMET profiling; Drug-likeness; Molecular docking; Ovarian cancer; Pharmacokinetics; Structure-based drug design