Tambunan Usman Sumo Friend, Parikesit Arli Aditya, Nasution Mochammad Arfin Fardiansyah, Hapsari Amalia, Kerami Djati
Bioinformatics Research Group, Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Indonesia, Depok 16424, Indonesia.
Mathematics Computation Research Group, Department of Mathematics, Faculty of Mathematics and Natural Science, Universitas Indonesia, Depok 16424, Indonesia.
Iran J Pharm Res. 2017 Summer;16(3):1113-1127.
The menace of cervical cancer has reached an alarming rate. There are more than 450.000 cases of cervical cancer yearly, with mortality rate of about 50%. This deadly cancer is caused by human papillomavirus (HPV), mainly subtypes 16 and 18. The pharmaceutical industry has produced drug for combating the virus, known as SAHA (suberoylanilide hydroxamic acid). It inhibits class II HDAC (HDACi). The utilization of SAHA has some side effects, one of which is bone loss. Thus, searching for viable alternatives aside SAHA is inevitable. The objective of this research is to investigate the molecular interaction of selected Indonesian natural products with class II HDAC LigX tool in MOE 2008.10 was used as an instrument to investigate the molecular interaction Then, computer-aided drug discovery and development (CADDD) approach involving molecular docking and dynamics methods was utilized to screen the natural products library. In the end, we found that herbaric acid could act as a potential drug candidate for cervical cancer.
宫颈癌的威胁已达到惊人的程度。每年有超过45万例宫颈癌病例，死亡率约为50%。这种致命的癌症是由人乳头瘤病毒（HPV）引起的，主要是16型和18型。制药行业已经生产出了对抗该病毒的药物，即SAHA（辛二酰苯胺异羟肟酸）。它能抑制II类组蛋白去乙酰化酶（HDACi）。SAHA的使用有一些副作用，其中之一是骨质流失。因此，不可避免地要寻找SAHA之外的可行替代方案。本研究的目的是利用MOE 2008.10中的LigX工具研究选定的印尼天然产物与II类组蛋白去乙酰化酶的分子相互作用。然后，采用涉及分子对接和动力学方法的计算机辅助药物发现与开发（CADDD）方法筛选天然产物库。最后，我们发现草本酸可以作为宫颈癌的潜在候选药物。
