title: Development of HIV-1 integrase inhibitors: recent molecular modeling perspectives.
abstract: Of the three viral enzymes essential to HIV replication, HIV-1 integrase (IN) is gaining popularity as a target for the antiviral therapy of AIDS. Substantial work focusing on IN has been done over the past three decades, which has facilitated and led to the approval of three drugs. Here, we discuss in detail the development of IN inhibitors between January 2012 and May 2014, with a particular focus on molecular simulation. We highlight controversial aspects of computational drug design and refer to alternative practices where appropriate. The analysis of these computational approaches provides some useful clues to the possible future discovery of novel IN inhibitors.
authors.affiliation: College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China.
authors.forename: Min
authors.initials: M
authors.lastname: Su
authors.affiliation: College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China. Electronic address: tanjianjun@bjut.edu.cn.
authors.forename: Jianjun
authors.initials: J
authors.lastname: Tan
authors.affiliation: Department of Computer Science and Information Engineering, Chang Gung University, Taoyuan 33302, Taiwan. Electronic address: cyulin@mail.cgu.edu.tw.
authors.forename: Chun-Yuan
authors.initials: CY
authors.lastname: Lin
mesh_terms: D003198:Computer Simulation; D017277:Drug Approval; D015195:Drug Design; D015658:HIV Infections / Q000188:drug therapy* / Q000201:enzymology; D019427:HIV Integrase / Q000187:drug effects; D019428:HIV Integrase Inhibitors / Q000494:pharmacology*; D015497:HIV-1 / Q000187:drug effects; D006801:Humans; D008958:Models, Molecular; D014779:Virus Replication / Q000187:drug effects
chemical_list: D019428:HIV Integrase Inhibitors; D019427:HIV Integrase; C514801:p31 integrase protein, Human immunodeficiency virus 1