AI Article Synopsis
- HIV is a highly lethal virus that faces treatment challenges due to drug resistance in patients.
- Eleven new structural analogues of saquinavir (SQV), labeled S1 through S11, were developed and analyzed for their pharmacodynamic and pharmacokinetic properties.
- Results showed that analogues S1 and S5 exhibited promising properties, making them potential candidates for future drug development after further testing.
Article Abstract
HIV is one of the most lethal viral diseases in the human population. Patients often suffer from drug resistance, which hampers HIV therapy. Eleven different structural analogues of saquinavir (SQV), designed using ChemSketch™ and named S1 through S11, were compared with SQV with respect to their pharmacodynamic and pharmacokinetic properties. Pharmacokinetic predictions were carried out using AutoDock, and molecular docking between macromolecule HIV protease (PDB ID: 3IXO) and analogues S1 - S11 as ligands was performed. Analogues S1, S3, S4, S9 and S11 had lower binding scores when compared with saquinavir, whereas that of analogue S5 was similar. Pharmacokinetic predictions made using ACDilab2, including the Lipinski profile, general physical features, absorption, distribution, metabolism and excretion parameters, and toxicity values, for the eleven analogues and SQV suggested that S1 and S5 are pharmacodynamically and pharmacokinetically robust molecules that could be developed and established as lead molecules after in vitro and in vivo studies.
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| http://dx.doi.org/10.1007/s00705-019-04153-9 | DOI Listing |
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