Modeling anti-HIV compounds: the role of analogue-based approaches.
There has been a tremendous progress in the development of anti-HIV therapies since the discovery of the HIV virus. Computer aided drug design in general and analogue-based approaches in particular have played an important role in the process of HIV drug discovery. Structure-based approaches also have played a vital role in this process. There are a large number of studies reported in the literature where QSAR methodology was employed to study the structural requirements for inhibition against various HIV targets like reverse transcriptase, protease, entry and integrase. The current review focuses on those studies and provides a detailed description on the QSAR methodology, descriptors, statistical significance and important findings. This review categorizes the reported QSAR studies on the basis of chemical scaffolds against a particular target. In reverse transcriptase category, QSAR studies on HEPT, TIBO, DABO, DAPY, DATA, AASBN, pyridone and DATZD derivatives have been reviewed. Cyclic urea, fullerene, AHPBA and dihydropyrone derivatives were considered in protease inhibitors category. In addition, QSAR studies on styrylquinoline, carboxylic acid, MBSA and chalcone derivatives were reviewed in integrase inhibitors category. QSAR studies on entry inhibitors like piperidine, benzyl piperidine, benzyl pyrazole, pyrrole and diazepane urea have also been reviewed.
Molecular Modelling Group, Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500 607, India. hemantkrsri@gmail.com
Hemant Kumar
HK
Srivastava
Mohammed H
MH
Bohari
G Narahari
GN
Sastry
D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology*; D015195:Drug Design; D006678:HIV / Q000187:drug effects* / Q000201:enzymology; D015658:HIV Infections / Q000188:drug therapy*; D054303:HIV Reverse Transcriptase / Q000737:chemistry / Q000378:metabolism; D006801:Humans; D008954:Models, Biological; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
D019380:Anti-HIV Agents; D054303:HIV Reverse Transcriptase