Yanuar Arry, Suhartanto Heru, Munim Abdul, Anugraha Bram Hik, Syahdi Rezi Riadhi
Faculty of Pharmacy, Universitas Indonesia, Depok 16424, Indonesia.
Faculty of Computer Sciences, Universitas Indonesia, Depok 16424, Indonesia.
Bioinformation. 2014 Feb 19;10(2):52-5. doi: 10.6026/97320630010052. eCollection 2014.
HIV-1 (Human immunodeficiency virus type 1)׳s infection is considered as one of most harmful disease known by human, the survivability rate of the host reduced significantly when it developed into AIDS. HIV drug resistance is one of the main problems of its treatment and several drug designs have been done to find new leads compound as the cure. In this study, in silico virtual screening approach was used to find lead molecules from the library or database of natural compounds as HIV-1 protease inhibitor. Virtual screening against Indonesian Herbal Database with AutoDock was performed on HIV-1 protease. From the virtual screening, top ten compounds obtained were 8-Hydroxyapigenin 8-(2",4"-disulfatoglucuronide), Isoscutellarein 4'-methyl ether, Amaranthin, Torvanol A, Ursonic acid, 5-Carboxypyranocyanidin 3-O-(6"-O-malonyl-beta-glucopyranoside), Oleoside, Jacoumaric acid, Platanic acid and 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside.
HIV-1（人类免疫缺陷病毒1型）感染被认为是人类已知的最有害的疾病之一，当宿主发展为艾滋病时，其存活率会显著降低。HIV耐药性是其治疗的主要问题之一，人们已经进行了多种药物设计以寻找新的先导化合物作为治疗方法。在本研究中，采用计算机虚拟筛选方法从天然化合物库或数据库中寻找作为HIV-1蛋白酶抑制剂的先导分子。使用AutoDock对印度尼西亚草药数据库进行针对HIV-1蛋白酶的虚拟筛选。通过虚拟筛选获得的前十种化合物为8-羟基芹菜素8-(2",4"-二硫酸葡萄糖醛酸苷)、异黄芩素4'-甲基醚、苋菜红、托凡诺醇A、乌索酸、5-羧基吡喃花青素3-O-(6"-O-丙二酰-β-葡萄糖吡喃糖苷)、橄榄苦苷、雅各马酸、悬铃木酸和5-羧基吡喃花青素3-O-β-葡萄糖吡喃糖苷。
