Anti-HAV evaluation and molecular docking of newly synthesized 3-benzyl (phenethyl)benzo[g]quinazolines

作     者：Al-Salahi, Rashad Anouar, El Hassane Marzouk, Mohamed Abuelizz, Hatem A. 

作者机构：King Saud Univ Coll Pharm Dept Pharmaceut Chem POB 2457 Riyadh 11451 Saudi Arabia Prince Sattam bin Abdulaziz Univ Coll Sci & Humanities Dept Chem POB 83 Al Kharj 11942 Saudi Arabia Natl Res Ctr Chem Nat Prod Grp Ctr Excellence Adv Sci 33 El Bohouth StEl Tahrir St Cairo 12622 Egypt 

出 版 物：《BIOORGANIC & MEDICINAL CHEMISTRY LETTERS》 (生物有机化学与医药化学通讯)

年 卷 期：2019年第29卷第13期

页      面：1614-1619页

核心收录：

学科分类：0710[理学-生物学] 1007[医学-药学(可授医学、理学学位)] 071010[理学-生物化学与分子生物学] 081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Deanship of Scientific Research at King Saud University [RG-1435-068] 

主　　题：Antiviral Benzoquinazolines Cytopathic effect Cytotoxicity Molecular docking 3C proteinase 

摘      要：Synthesized 3-benzyl(phenethyl)benzo[g]quinazolines (1-17) were evaluated in vitro to determine their effects against the anti-hepatitis A virus (HAV) using a cytopathic effect inhibition assay. Of the synthesized compounds, 16 and 17 showed considerably high anti-HAV activity, as indicated by their EC50 values of 27.59 and 18 mu M, respectively, when compared to that of amantadine (37.3 mu M), the standard therapeutic agent. In addition, they exhibited low cytotoxicity as indicated by their CC50 values, 290.63 and 569.45 mu M, respectively. Compounds 1, 2, and 5 exhibited remarkable activity compared to the active compounds (16, 17) and amantadine. The selectivity index (SI) values were calculated and applied as a parameter for classifying the activity of the targets. In addition, molecular docking was performed to rationalize the SAR of the target compounds and analyze the binding modes between the docked-selected compounds and amino acid residues in the active site of the HAV-3C proteinase enzyme.