{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Aloui M"],"funding":["King Saud University, Riyadh, Saudi Arabia."],"pagination":["15910"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12059048"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["15(1)"],"pubmed_abstract":["Alzheimer's disease (AD) necessitates innovative therapeutic approaches that target its multifaceted pathology. This study investigates a series of 2-aminoalkyl-6-(2-hydroxyphenyl)pyridazin-3(2H)-one derivatives as potential multi-target ligands for AD, aiming to simultaneously inhibit acetylcholinesterase (AChE) and amyloid-beta (Aβ) aggregation. To assess the therapeutic potential of these compounds, we employed a comprehensive computational approach, incorporating 2D-QSAR modeling, molecular dynamics simulations, molecular docking, and ADMET property analysis. Based on these analyses, we designed 13 novel pyridazine derivatives exhibiting favorable interactions with key AD-related proteins, enhanced dynamic stability within protein binding sites, and adherence to established drug-likene"],"journal":["Scientific reports"],"pubmed_title":["In silico design of novel pyridazine derivatives as balanced multifunctional agents against Alzheimer's disease."],"pmcid":["PMC12059048"],"funding_grant_id":["Project (No. RSPD2024R566)"],"pubmed_authors":["Abuelizz HA","Aloui M","Mujwar S","El Fadili M","Er-Rahmani S","Menana E","Er-Rajy M","Zarougui S"],"additional_accession":[]},"is_claimable":false,"name":"In silico design of novel pyridazine derivatives as balanced multifunctional agents against Alzheimer's disease.","description":"Alzheimer's disease (AD) necessitates innovative therapeutic approaches that target its multifaceted pathology. This study investigates a series of 2-aminoalkyl-6-(2-hydroxyphenyl)pyridazin-3(2H)-one derivatives as potential multi-target ligands for AD, aiming to simultaneously inhibit acetylcholinesterase (AChE) and amyloid-beta (Aβ) aggregation. To assess the therapeutic potential of these compounds, we employed a comprehensive computational approach, incorporating 2D-QSAR modeling, molecular dynamics simulations, molecular docking, and ADMET property analysis. Based on these analyses, we designed 13 novel pyridazine derivatives exhibiting favorable interactions with key AD-related proteins, enhanced dynamic stability within protein binding sites, and adherence to established drug-likene","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 May","modification":"2026-06-02T12:09:02.395Z","creation":"2026-04-18T03:11:06.092Z"},"accession":"S-EPMC12059048","cross_references":{"pubmed":["40335607"],"doi":["10.1038/s41598-025-98182-x"]}}