Authors : Abdulrahman Ibrahim Kubo; Abdulhamid Umar

Volume/Issue : Volume 11 - 2026, Issue 6 - June

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Google Scholar : https://tinyurl.com/skrsrwdm

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DOI : https://doi.org/10.38124/ijisrt/26jun1103

Note : A published paper may take 4-5 working days from the publication date to appear in PlumX Metrics, Semantic Scholar, and ResearchGate.

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Abstract : The antiproliferative activity was found to be strongly influenced by the molecular descriptors SIC2, SpMin3_Bhe, GATS7c, MATS3c, and ZMIC1. Molecular docking studies was conducted with the androgen receptor (1z8l) showed binding affinities ranging from (-6.6 to -10.6 kcal/mol) with compound 15 displaying the strongest interaction. This compound was used as a structural template to design two novel compounds. The two compounds (D1 and D2) exhibited higher binding affinities (-10.7 to -10.9 kcal/mol) than the template (-10.6 kcal/mol) and reference compound (-10.1 kcal/mol) respectively. Drug- likeness and ADMET assessments indicated that the new compounds have favorable ADME profiles and conforms to Lipinski's rule of five.

Keywords : QSAR, PC3, Pharmacokinetic, ADMET, Docking Study.

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