Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors.
Flexible docking simulations were performed on two series of 4-thiazolidinones as HIV-1 reverse transcriptase (HIV-1 RT) inhibitors. This was done by analyzing the interaction of these compounds with the allosteric site of the HIV-1 reverse transcriptase enzyme. The binding scores for these compounds were also congruent with their anti-HIV activity. A good correlation between the predicted binding free energies and the experimentally observed inhibitory activities (EC(50)) suggest that the identified binding conformations of these inhibitors are reliable. The results of docking studies provide an insight into the pharmacophoric structural requirements for the HIV-1 RT inhibitory activity of this class of molecules.
Rawal
Ravindra K
RK
Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow, 226001, India.
Kumar
Ashutosh
A
Siddiqi
Mohammad Imran
MI
Katti
Setu B
SB
D000495:Allosteric Site; D002626:Chemistry, Pharmaceutical; D003198:Computer Simulation; D015195:Drug Design; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D018894:Reverse Transcriptase Inhibitors / Q000494:pharmacology*; D053778:Thiazolidines / Q000737:chemistry*
D018894:Reverse Transcriptase Inhibitors; D053778:Thiazolidines; D054303:HIV Reverse Transcriptase