MAHDIEH GHORBANI1, ALI GOHARI2, AMIRHOSSEIN SAKHTEMAN*1, ZAHRA REZAEI1
1Department of Medicinal Chemistry, School of pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran - 2PhD Student, Department of Biochemistry, School of Medicine, Shiraz University of Medical Sciences, Shiraz, Iran
AIDS/HIV is the third cause of mortality by infectious diseases in the world. Drug resistance is the major clinical problem for the treatment of virus-infected individuals. The role of Reverse Transcriptase (RT) enzyme is vital in the life cycle of HIV virus. In this work, the role of single point mutations of reverse transcriptase on drug resistance has been studied based in silico methods. Through this study, the most important single point mutations of transcriptase enzyme have been simulated. Consequently, cross-docking simu- lations were used to compare binding energies of native and mutated enzymes with some known inhibitors. The purpose of the study was to find some structural features which are responsible for drug resistance against this target. Presence of phosphate groups showed to increase the chance of drug resistance while hydrazinecarboxamide substructure was beneficial to decrease less drug resi- stance.
HIV-I, Cross-docking simulations, reverse transcriptase, drug resistance