Nature Inspired Molecular Design: Stereoselective Synthesis of Bicyclic and Polycyclic Ethers for Potent HIV-1 Protease Inhibitors.
Sign Up to like & getrecommendations! Published in 2018 at "Asian journal of organic chemistry"
DOI: 10.1002/ajoc.201800255
Abstract: We have developed a conceptually new generation of non-peptidic HIV-1 protease inhibitors incorporating novel structural templates inspired by nature. This has resulted in protease inhibitors with exceptional potency and excellent pharmacological and drug-resistance profiles. The… read more here.
Keywords: polycyclic ethers; protease; chemistry; drug ... See more keywords
Diversity‐Oriented Synthesis of Diol‐Based Peptidomimetics as Potential HIV Protease Inhibitors and Antitumor Agents
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DOI: 10.1002/cbic.201800247
Abstract: Peptidomimetic HIV protease inhibitors are an important class of drugs used in the treatment of AIDS. The synthesis of a new type of diol‐based peptidomimetics is described. Our route is flexible, uses d‐glucal as an… read more here.
Keywords: hiv protease; based peptidomimetics; diol based; protease inhibitors ... See more keywords
Design, Synthesis, Biological Evaluation, and X‐ray Studies of HIV‐1 Protease Inhibitors with Modified P2′ Ligands of Darunavir
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DOI: 10.1002/cmdc.201700614
Abstract: The structure‐based design, synthesis, and biological evaluation of a series of nonpeptidic HIV‐1 protease inhibitors with rationally designed P2′ ligands are described. The inhibitors are designed to enhance backbone binding interactions, particularly at the S2′… read more here.
Keywords: design synthesis; biological evaluation; protease inhibitors; hiv protease ... See more keywords
Design, Synthesis and X-ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-furofuran derivatives as P2 ligands.
Sign Up to like & getrecommendations! Published in 2022 at "ChemMedChem"
DOI: 10.1002/cmdc.202200058
Abstract: The design, synthesis, X-ray structural, and biological evaluation of a series of highly potent HIV-1 protease inhibitors are reported herein. These inhibitors incorporated novel cyclohexane-fused tricyclic bis -tetrahydrofuran as P2 ligands in combination with a… read more here.
Keywords: synthesis ray; protease; potent hiv; hiv protease ... See more keywords
Accurate prediction of relative binding affinities of a series of HIV‐1 protease inhibitors using semi‐empirical quantum mechanical charge
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26218
Abstract: A major challenge in computer‐aided drug design is the accurate estimation of ligand binding affinity. Here, a new approach that combines the adaptive steered molecular dynamics (ASMD) and partial atomic charges calculated by semi‐empirical quantum… read more here.
Keywords: semi empirical; binding affinities; relative binding; empirical quantum ... See more keywords
Human CaaX protease ZMPSTE24 expressed in yeast: Structure and inhibition by HIV protease inhibitors
Sign Up to like & getrecommendations! Published in 2017 at "Protein Science"
DOI: 10.1002/pro.3074
Abstract: The function and localization of proteins and peptides containing C‐terminal “CaaX” (Cys‐aliphatic‐aliphatic‐anything) sequence motifs are modulated by post‐translational attachment of isoprenyl groups to the cysteine sulfhydryl, followed by proteolytic cleavage of the aaX amino acids.… read more here.
Keywords: zmpste24; protease; inhibition; protease inhibitors ... See more keywords
Elasticity-Associated Functionality and Inhibition of the HIV Protease.
Sign Up to like & getrecommendations! Published in 2021 at "Advances in experimental medicine and biology"
DOI: 10.1007/5584_2021_655
Abstract: HIV protease plays a critical role in the life cycle of the virus through the generation of mature and infectious virions. Detailed knowledge of the structure of the enzyme and its substrate has led to… read more here.
Keywords: elasticity; protease; inhibition; drug ... See more keywords
Repositioning HIV protease inhibitors and nucleos(t)ide RNA polymerase inhibitors for the treatment of SARS-CoV-2 infection and COVID-19
Sign Up to like & getrecommendations! Published in 2021 at "European Journal of Clinical Pharmacology"
DOI: 10.1007/s00228-021-03108-x
Abstract: Aims SARS-CoV-2 is a single-stranded RNA virus which is part of the ß-coronavirus family (like SARS 2002 and MERS 2012). The high prevalence of hospitalization and mortality, in addition to the lack of vaccines and… read more here.
Keywords: rna polymerase; polymerase inhibitors; protease inhibitors; hiv protease ... See more keywords
Conformational landscape of non-B variants of HIV-1 protease: A pulsed EPR study.
Sign Up to like & getrecommendations! Published in 2020 at "Biochemical and biophysical research communications"
DOI: 10.1016/j.bbrc.2020.08.030
Abstract: HIV infection is a global health epidemic with current FDA-approved HIV-1 Protease inhibitors (PIs) designed against subtype B protease, yet they are used in HIV treatment world-wide regardless of patient HIV classification. In this study,… read more here.
Keywords: conformational landscape; protease; study; hiv protease ... See more keywords
Evolution of inhibitor-resistant natural mutant forms of HIV-1 protease probed by pre-steady state kinetic analysis.
Sign Up to like & getrecommendations! Published in 2017 at "Biochimie"
DOI: 10.1016/j.biochi.2017.08.014
Abstract: Pre-steady state kinetic analysis of mechanistic features of substrate binding and processing is crucial for insight into the evolution of inhibitor-resistant forms of HIV-1 protease. These data may provide a correct vector for rational drug… read more here.
Keywords: inhibitor; protease; steady state; pre steady ... See more keywords
Determination of the absolute binding free energies of HIV-1 protease inhibitors using non-equilibrium molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.03.034
Abstract: Abstract The absolute binding free energy of an inhibitor to HIV-1 Protease (PR) was determined throughout evaluation of the non-bonded interaction energy difference between the two bound and unbound states of the inhibitor and surrounding… read more here.
Keywords: using non; absolute binding; binding free; equilibrium molecular ... See more keywords