en داروسازي و فارماکولوژِی Pharmacology پژوهشي Research <div style="text-align: justify;"><span style="font-size:11pt"><span style="line-height:normal"><span sans-serif="" style="font-family:Calibri,"><b><u><span style="font-size:12.0pt"><span new="" roman="" style="font-family:" times=""><span style="color:#2f5496">Background & Objectives:</span></span></span></u></b> <span new="" roman="" style="font-family:" times="">Wilson&rsquo;s disease is a genetic disorder marked by the pathological accumulation of copper in the liver and brain due to malfunctioning of the ATP7B protein. This study employed virtual screening and glide docking techniques to explore potential therapeutic agents targeting ATP7B using natural compounds from the ZINC15 database.</span></span></span></span><br> <span style="font-size:11pt"><span style="line-height:normal"><span sans-serif="" style="font-family:Calibri,"><b><u><span style="font-size:12.0pt"><span new="" roman="" style="font-family:" times=""><span style="color:#2f5496">Materials & Methods:</span></span></span></u></b> <span new="" roman="" style="font-family:" times="">A virtual screening protocol was implemented to rapidly identify promising drug candidates with inhibitory activity against ATP7B. The glide docking program (Schr&ouml;dinger Maestro 2018-1) was used to screen natural compounds, followed by ADME analysis to assess drug-likeness and pharmacokinetic properties.</span></span></span></span><br> <span style="font-size:11pt"><span style="line-height:normal"><span sans-serif="" style="font-family:Calibri,"><b><u><span style="font-size:12.0pt"><span new="" roman="" style="font-family:" times=""><span style="color:#2f5496">Results</span></span></span></u></b><b><span style="font-size:12.0pt"><span new="" roman="" style="font-family:" times="">:</span></span></b> <span new="" roman="" style="font-family:" times="">Three lead compounds&mdash;Tobramycin, Streptomycin, and Metyrosine&mdash;were identified with the most negative G-scores and docking scores among screened compounds, signifying strong binding affinities for ATP7B. Tobramycin showed superior performance with a glide score of -6.426, accompanied by favorable ADME properties and high similarity to the reference ligand, oxaliplatin.</span></span></span></span><br> <span style="font-size:11pt"><span style="line-height:normal"><span sans-serif="" style="font-family:Calibri,"><b><u><span style="font-size:12.0pt"><span new="" roman="" style="font-family:" times=""><span style="color:#2f5496">Conclusion:</span></span></span></u></b> <span new="" roman="" style="font-family:" times="">Tobramycin was identified as a promising candidate for therapeutic intervention in Wilson&rsquo;s disease, exhibiting robust binding affinity to ATP7B and drug-like characteristics. Future experimental studies are necessary to validate its clinical potential and safety.</span></span></span></span></div> Glide docking, Wilson disease, ATP7B, Drug design, Copper-transporting 301 309 http://jabs.fums.ac.ir/browse.php?a_code=A-10-3408-1&slc_lang=en&sid=1 Monir Shalbafan منیر شالبافان m.shalbafan2012@yahoo.com 100319475328460029325 100319475328460029325 No Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran گروه شیمی، دانشکده علوم، دانشگاه بین المللی امام خمینی، قزوین، ایران Mahdieh Sadeghpour مهدیه صادقپور mahdieh.sadeghpour@qqiau.ac.ir 100319475328460029326 100319475328460029326 Yes Department of Chemistry, Qazvin Branch, Islamic Azad University, Qazvin, Iran گروه شیمی، واحد قزوین، دانشگاه آزاد اسلامی، قزوین، ایران Abolfazl Olyaei ابوالفضل اولیایی Olyaei_a@sci.ikiu.ac.ir 100319475328460029327 100319475328460029327 No Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran گروه شیمی، دانشکده علوم، دانشگاه بین المللی امام خمینی، قزوین، ایران