Comprehending the structure, dynamics, and mechanism of action of drug-resistant HIV protease
A Dakshinamoorthy, A Asmita, S Senapati - ACS omega, 2023 - ACS Publications
Since the emergence of the Human Immunodeficiency Virus (HIV) in the 1980s, strategies to
combat HIV-AIDS are continuously evolving. Among the many tested targets to tackle this …
combat HIV-AIDS are continuously evolving. Among the many tested targets to tackle this …
Fragment‐based screen against HIV protease
AL Perryman, Q Zhang, HH Soutter… - Chemical biology & …, 2010 - Wiley Online Library
We have employed a fragment‐based screen against wild‐type (NL4‐3) HIV protease (PR)
using the Active Sight fragment library and X‐ray crystallography. The experiments reveal …
using the Active Sight fragment library and X‐ray crystallography. The experiments reveal …
Electrostatics plays a crucial role in HIV-1 protease substrate binding, drugs fail to take advantage
M Ahsan, C Pindi, S Senapati - Biochemistry, 2020 - ACS Publications
HIV-1 protease (HIVPR) is an important drug target for combating AIDS. This enzyme is an
aspartyl protease that is functionally active in its dimeric form. Nuclear magnetic resonance …
aspartyl protease that is functionally active in its dimeric form. Nuclear magnetic resonance …
Dynamic flaps in HIV‐1 protease adopt unique ordering at different stages in the catalytic cycle
S Karthik, S Senapati - Proteins: Structure, Function, and …, 2011 - Wiley Online Library
The flexibility of HIV‐1 protease flaps is known to be essential for the enzymatic activity.
Here we attempt to capture a multitude of conformations of the free and substrate‐bound HIV …
Here we attempt to capture a multitude of conformations of the free and substrate‐bound HIV …
Role of water in the enzymatic catalysis: study of ATP+ AMP→ 2ADP conversion by adenylate kinase
The catalytic conversion ATP+ AMP→ 2ADP by the enzyme adenylate kinase (ADK)
involves the binding of one ATP molecule to the LID domain and one AMP molecule to the …
involves the binding of one ATP molecule to the LID domain and one AMP molecule to the …
Switches of hydrogen bonds during ligand–protein association processes determine binding kinetics
Revealing the processes of ligand–protein associations deepens our understanding of
molecular recognition and binding kinetics. Hydrogen bonds (H‐bonds) play a crucial role in …
molecular recognition and binding kinetics. Hydrogen bonds (H‐bonds) play a crucial role in …
Dynamics of “flap” structures in three HIV-1 protease/inhibitor complexes probed by total chemical synthesis and pulse-EPR spectroscopy
The unliganded form of nitroxide spin-labeled HIV-1 protease and three different complexes
with inhibitors were studied by pulse-EPR spectroscopy to determine “interflap” distance …
with inhibitors were studied by pulse-EPR spectroscopy to determine “interflap” distance …
Identifying the Molecular Mechanics and Binding Dynamics Characteristics of Potent Inhibitors to HIV‐1 Protease
Human immunodeficiency virus type 1 protease (HIV‐1 PR) is one of the primary inhibition
targets for chemotherapy of AIDS because of its critical role in the replication cycle of the …
targets for chemotherapy of AIDS because of its critical role in the replication cycle of the …
[HTML][HTML] Molecular basis of differential selectivity of cyclobutyl-substituted imidazole inhibitors against CDKs: insights for rational drug design
SL Rath, S Senapati - PloS one, 2013 - journals.plos.org
Cyclin-dependent kinases (CDKs) belong to the CMGC subfamily of protein kinases and
play crucial roles in eukaryotic cell division cycle. At least seven different CDKs have been …
play crucial roles in eukaryotic cell division cycle. At least seven different CDKs have been …
How mutations can resist drug binding yet keep HIV-1 protease functional
R Appadurai, S Senapati - Biochemistry, 2017 - ACS Publications
Human immunodeficiency virus-1 (HIV-1) protease is an important drug target for acquired
immune deficiency syndrome therapy. Nearly 10 small molecule drugs have been approved …
immune deficiency syndrome therapy. Nearly 10 small molecule drugs have been approved …