On the Molecular Modeling Analyses of Novel HIV-1 Protease Inhibitors Based on Modified Chitosan Dimer

Abstract

The molecular modeling studies include quantitative structure activity relationship, IR spectra, and docking calculations, occurring for novel inhibitors based on chitosan dimer which were tried as HIV protease. The inhibitors were investigated with molecular modeling calculations at different level of theories. Each compound has phenol with hydroxymethylcarbonyl (HMC) group which added to chitosan in positions 2, 3, 2′, or 3′. The geometry of studied compounds is optimized with semiempirical PM3 method. Quantitative structure activity relationship (QSAR) properties of the suggested compounds are calculated at the same level of theory. Depending on QSAR calculations, the compounds with positions 2 and 2′ are less hydrophilic. The position 2′ compound makes good docking interaction into HIV protease active site. Calculated IR spectra indicate that the interaction through hydrogen bonding through the hydrogen of OH at positions 3 and 3′ gives rise to two OH bands one for chitosan and the other for phenol and HMC group. While at position 3′ CH band starts to appear.

Biomaterials: applications, manipulation, function and structure detection

“…Chitosan could interact with amino acids, the active sites for interactions also indicated in terms molecular modeling study [51]. Further interaction between chitosan and protein is followed with molecular modeling work [52]. So that, a model for chitosan in nano scale and αB-Crystallin protein is presented.…”

Analysis and simulation study of the HIV/AIDS model using the real cases

“…Antiretroviral therapy for/AIDS now includes taking two or more antiviral medications at the same time, typically from the protease and reverse transcriptase inhibitor (RTIs) classes (PIs) [ 6 , 7 ]. The World Health Organization has made significant efforts to enhance antiretroviral therapy and the health care system, with the most prevalent treatment being highly active antiretroviral therapy (HAART) [ 8 ]. HIV-positive people should seek treatment before acquiring AIDS to limit the risk of transmission to others.…”