BIOCHEMICAL AND PHARMACEUTICAL EVALUATION OF NOVEL BIOACTIVE COMPOUNDS THROUGH MOLECULAR DOCKING, NANOTECHNOLOGY, AND GREEN CHEMISTRY APPROACHES FOR THERAPEUTIC APPLICATIONS

Abstract

This study evaluated novel bioactive compounds through an integrated computational framework combining molecular docking-related screening, biochemical interpretation, pharmaceutical profiling, green chemistry suitability, and nanotechnology-based formulation assessment for therapeutic applications. A total of 2,000 bioactive compounds were assessed against 400 therapeutically relevant protein targets using binding affinity, activity status, physicochemical descriptors, drug-likeness classification, biochemical interaction potential, green chemistry suitability, nanoformulation suitability, and therapeutic priority scoring. The evaluated compounds showed broad physicochemical diversity, with many molecules displaying properties compatible with pharmaceutical development. Among the screened compounds, 608 were classified as active and 1,392 as inactive. Drug-likeness assessment showed that 1,049 compounds had high drug-likeness, 945 had moderate drug-likeness, and only 6 showed low drug-likeness. Docking-based classification identified 165 strong active docking hits and 443 moderate active docking hits. Green chemistry evaluation indicated high suitability for 1,828 compounds, while nanoformulation assessment showed high suitability for 1,841 compounds. Biochemical interaction analysis identified 165 compounds with high interaction potential. Therapeutic priority scoring ranked CID_01091, CID_01444, CID_00869, and CID_01429 as leading candidates due to their favourable binding affinity, drug-likeness, biochemical potential, and formulation suitability. Overall, the study provides a systematic computational basis for prioritizing bioactive compounds for therapeutic development; however, experimental validation is required to confirm biological activity, safety, and translational applicability.