{"paper_id":"4998a629-a4ce-4e33-a2d1-aa65e0f8f0ab","body_text":"In Silico Design and Molecular Docking of Dalfina: A Tau-Targeting Small Molecule for Alzheimer's Disease Therapy | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL This is a preprint and has not been peer reviewed. Data may be preliminary. 3 June 2025 V1 Latest version Share on In Silico Design and Molecular Docking of Dalfina: A Tau-Targeting Small Molecule for Alzheimer's Disease Therapy Author : Laura Gonçalves Mendis 0009-0001-3301-1721 [email protected] Authors Info & Affiliations https://doi.org/10.22541/au.174897530.02602628/v1 319 views 102 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by abnormal aggregation of the tau protein. In this study, we designed a novel small molecule, Dalfina, through rational drug design and in silico docking simulations. Dalfina was optimized to selectively bind hyperphosphorylated tau isoforms and demonstrated favorable physicochemical properties for blood-brain barrier (BBB) permeability. Molecular docking was performed using Autodock Vina and revealed binding affinities ranging from-5.1 to-6.2 kcal/mol at key allosteric pockets (C1-C5) of tau. ADME profiling via SwissADME confirmed the compound's drug-likeness, CNS activity potential, and low toxicity risk. These findings support Dalfina as a promising lead compound for further experimental validation in tau-targeted Alzheimer's therapy. Supplementary Material File (in silico design and molecular docking of dalfina.pdf) Download 402.41 KB Information & Authors Information Version history V1 Version 1 03 June 2025 Copyright This work is licensed under a Creative Commons Attribution 4.0 International License Keywords alzheimer's disease bbb permeability cns drug development dalfina in silico drug design molecular docking swissadme tau protein Authors Affiliations Laura Gonçalves Mendis 0009-0001-3301-1721 [email protected] Department of Pharmaceutical Sciences, University of Brasília (UnB) View all articles by this author Metrics & Citations Metrics Article Usage 319 views 102 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Laura Gonçalves Mendis. In Silico Design and Molecular Docking of Dalfina: A Tau-Targeting Small Molecule for Alzheimer's Disease Therapy. Authorea . 03 June 2025. DOI: https://doi.org/10.22541/au.174897530.02602628/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. For more information or tips please see 'Downloading to a citation manager' in the Help menu . Format Please select one from the list RIS (ProCite, Reference Manager) EndNote BibTex Medlars RefWorks Direct import Tips for downloading citations document.getElementById('citMgrHelpLink').addEventListener('click', function() { popupHelp(this.href); return false; }); $(\".js__slcInclude\").on(\"change\", function(e){ if ($(this).val() == 'refworks') $('#direct').prop(\"checked\", false); $('#direct').prop(\"disabled\", ($(this).val() == 'refworks')); }); View Options View options PDF View PDF Figures Tables Media Share Share Share article link Copy Link Copied! Copying failed. Share Facebook X (formerly Twitter) Bluesky LinkedIn email View full text | Download PDF {\"doi\":\"10.22541/au.174897530.02602628/v1\",\"type\":\"Article\"} Now Reading: Share Figures Tables Close figure viewer Back to article Figure title goes here Change zoom level Go to figure location within the article Download figure Toggle share panel Toggle share panel Share Toggle information panel Toggle information panel Go to previous graphic Go to next graphic Go to previous table Go to next table All figures All tables View all material View all material xrefBack.goTo xrefBack.goTo Request permissions Expand All Collapse Expand Table Show all references SHOW ALL BOOKS Authors Info & Affiliations About FAQs Contact Us Directory RSS Back to top Powered by Research Exchange Preprints Help Terms Privacy Policy Cookie Preferences $(document).ready(() => setTimeout(() => { let _bnw=window,_bna=atob(\"bG9jYXRpb24=\"),_bnb=atob(\"b3JpZ2lu\"),_hn=_bnw[_bna][_bnb],_bnt=btoa(_hn+new Array(5 - _hn.length % 4).join(\" \")); $.get(\"/resource/lodash?t=\"+_bnt); },4000)); (function(){function c(){var b=a.contentDocument||a.contentWindow.document;if(b){var d=b.createElement('script');d.innerHTML=\"window.__CF$cv$params={r:'a0261c5758ad300f',t:'MTc3OTg5NjM0OQ=='};var a=document.createElement('script');a.src='/cdn-cgi/challenge-platform/scripts/jsd/main.js';document.getElementsByTagName('head')[0].appendChild(a);\";b.getElementsByTagName('head')[0].appendChild(d)}}if(document.body){var a=document.createElement('iframe');a.height=1;a.width=1;a.style.position='absolute';a.style.top=0;a.style.left=0;a.style.border='none';a.style.visibility='hidden';document.body.appendChild(a);if('loading'!==document.readyState)c();else if(window.addEventListener)document.addEventListener('DOMContentLoaded',c);else{var e=document.onreadystatechange||function(){};document.onreadystatechange=function(b){e(b);'loading'!==document.readyState&&(document.onreadystatechange=e,c())}}}})();","source_license":"CC-BY-4.0","license_restricted":false}