en Cellular and molecular biology Cellular and molecular biology پژوهشي Research <div style="text-align: justify;"><span style="font-size:9pt"><span minion="" pro="" style="font-family:"><b>Introduction</b>: Elevated plasma LDL cholesterol levels play a crucial role in cardiovascular disease development. Squalene synthase (SQS), a regulatory enzyme in cholesterol biosynthesis, is a target for controlling hypercholesterolemia. Traditional medicine recommends <i>Crataegus Azarolus L.</i> for heart-related conditions, including high blood pressure, irregular heartbeat, and arteriosclerosis. Our research focuses on drug-likeness/ADMET prediction and molecular docking studies of C. azarolus constituents for cardiovascular disease prevention.</span></span><br> <span style="font-size:9pt"><span minion="" pro="" style="font-family:"><b>Materials & Methods</b>: Chemical constituents of <i>C. azarolus L</i>. were selected based on the squalene synthase co-crystal molecule (3ASX). After energy optimization with Hyperchem, Auto Dock Vina facilitated ligand docking into the SQS active site, providing data on binding methods and compound binding energy. SwissADME and SCF Bio IITD webserver were used for in silico drug-likeness/ADME predictions.</span></span><br> <span style="font-size:9pt"><span minion="" pro="" style="font-family:"><b>Results</b>: Auto Dock Vina results and pharmacokinetic (PK) studies revealed that 2,4-Di-tert-butylphenol exhibited the highest alignment with the synthetic co-crystal molecule concerning position, binding energy, and pharmacokinetic properties among herbal compounds.</span></span><br> <span style="font-size:9pt"><span minion="" pro="" style="font-family:"><b>Conclusion</b><b><span style="font-size:11.0pt"><span new="" roman="" style="font-family:" times="">: </span></span></b>Overall, 2,4-Di-tert-butylphenol demonstrated significant affinity for squalene synthase, suggesting its potential to occupy the enzyme&#39;s active site. This compound holds promise as a viable substitute for the synthetic co-crystal molecule, pending laboratory confirmation.<span lang="FA" dir="RTL" style="font-family:"Times New Roman",serif"></span></span></span></div> Squalene synthase, Drug-likeness, ADMET prediction, C. azarolus, Docking study 62 71 http://jbrms.medilam.ac.ir/browse.php?a_code=A-10-731-1&slc_lang=en&sid=1 Azizeh Asadzadeh az.asadzadeh@yahoo.com 10031947532846007530 10031947532846007530 Yes Department of Biology, Faculty of Science, Nour Danesh Institute of higher education, Meymeh, Isfahan, Iran Azam Moshfegh moshfeghazam@gmail.com 10031947532846007531 10031947532846007531 No Department of Biology, Lahijan Branch, Islamic Azad University, Lahijan, Iran Fatemeh Shams Moattar Shamc@liau.ac.ir 10031947532846007532 10031947532846007532 No Department of Microbiology, Faculty of Basic Sciences, Lahijan Branch, Islamic Azad University, Lahijan, Iran