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Neuropathic pain syndrome exerts a significantly deleterious and distressing influence on the quality of life of affected individuals. To ascertain an efficacious treatment modality for this ailment, comprehensive scientific investigations have elucidated that the sigma 1 receptor represents a remarkable target for therapeutic agents. The 3D-QSAR analyses were conducted utilizing the Comparative Molecular Similarity Index Analysis (CoMSIA) methodology. The findings of these investigations corroborated the robustness of the CoMSIA framework in precisely forecasting the bioactivity of a diverse array of compounds. In total, sixteen novel compounds were adeptly synthesized to exhibit enhanced efficacy against neuropathic pain. In conjunction with the comprehensive 3D-QSAR analysis, the newly synthesized compounds underwent a thorough assessment aimed at elucidating their pharmacokinetic and toxicological profiles, thereby yielding critical insights for prospective in vitro investigations.