Rational creation and systematic analysis of cervical cancer kinase–inhibitor binding profile
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-019-00211-1
Abstract: The kinase-regulatory cell signaling networks play a central role in the pathogenesis of human cervical cancer (hCC). However, only few kinase inhibitors have been successfully developed for treatment of this cancer to date. Considering that… read more here.
Keywords: inhibitor binding; inhibitor; kinase; cervical cancer ... See more keywords
Multi-scale computational investigations of ligand association pathways: Case of p38 MAP kinase and its inhibitors.
Sign Up to like & getrecommendations! Published in 2021 at "Biophysical journal"
DOI: 10.1016/j.bpj.2021.08.026
Abstract: Protein kinases are one of the most important drug targets in the past ten years. Understanding the inhibitor association processes will profoundly impact new binder designs with preferred binding kinetics. However, after more than a… read more here.
Keywords: inhibitor binding; ligand association; inhibitor; kinase ... See more keywords
Long-Range Changes in Neurolysin Dynamics Upon Inhibitor Binding.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00944
Abstract: Crystal structures of neurolysin, a zinc metallopeptidase, do not show a significant conformational change upon the binding of an allosteric inhibitor. Neurolysin has a deep channel where it hydrolyzes a short neuropeptide neurotensin to create… read more here.
Keywords: inhibitor bound; inhibitor binding; inhibitor; long range ... See more keywords
Inhibitor binding studies of Mycobacterium tuberculosis MraY (Rv2156c): Insights from molecular modeling, docking, and simulation studies
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2018.1526715
Abstract: Abstract Tuberculosis (TB) is a contagious disease caused by Mycobacterium tuberculosis (M.tb) or tubercule bacillus, and H37Rv is the most studied clinical strain. The recent development of resistance to existing drugs is a global health-care… read more here.
Keywords: inhibitor binding; mray rv2156c; tuberculosis; binding studies ... See more keywords
Spatial Characteristics of the Efflux Pump MexB Determine Inhibitor Binding
Sign Up to like & getrecommendations! Published in 2022 at "Antimicrobial Agents and Chemotherapy"
DOI: 10.1128/aac.00672-22
Abstract: The multidrug efflux transporters MexB and MexY in Pseudomonas aeruginosa and AcrB in Escherichia coli contribute to these organisms’ multidrug resistance. Efflux pump inhibitor (EPI) ABI-PP inhibits MexB and AcrB, but not MexY. ABSTRACT The… read more here.
Keywords: mexb; inhibitor binding; efflux pump; inhibitor ... See more keywords