ArticleBioorganic & medicinal chemistry2006
Discovering novel chemical inhibitors of human cyclophilin A: virtual screening, synthesis, and bioassay.
Article in Bioorganic & medicinal chemistry, 2006. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 43 citations in OpenAlex.
- Thienopyrimidine Derivatives as GPR55 Receptor Antagonists: Insight into Structure-Activity Relationship.ACS medicinal chemistry letters · 2023Article
- Repurposing of cyclophilin A inhibitors as broad-spectrum antiviral agents.Drug discovery today · 2022Review
- New Acyl Derivatives of 3-Aminofurazanes and Their Antiplasmodial Activities.Pharmaceuticals (Basel, Switzerland) · 2021Article
- Thermo-kinetic analysis space expansion for cyclophilin-ligand interactions - identification of a new nonpeptide inhibitor using Biacore™ T200.FEBS open bio · 2017Article
- Discovery of Novel Small Molecule Anti-HCV Agents via the CypA Inhibitory Mechanism Using O-Acylation-Directed Lead Optimization.Molecules (Basel, Switzerland) · 2015Article
- Computational drug discovery.Acta pharmacologica Sinica · 2012Review
- Identification of HIV inhibitors guided by free energy perturbation calculations.Current pharmaceutical design · 2012Review
- Refinement and 3D-QSAR Studies of Inhibitors of Cyclophilin A Containing Amide Linker.QSAR & combinatorial science · 2009Article
- Discovery of a novel CCR5 antagonist lead compound through fragment assembly.Molecules (Basel, Switzerland) · 2008Article
- Structure-based identification of small molecule compounds targeting cell cyclophilin A with anti-HIV-1 activity.European journal of pharmacology · 2007Article
- Discovering severe acute respiratory syndrome coronavirus 3CL protease inhibitors: virtual screening, surface plasmon resonance, and fluorescence resonance energy transfer assays.Journal of biomolecular screening · 2006Article
- New technologies in computer-aided drug design: Toward target identification and new chemical entity discovery.Drug discovery today. Technologies · 2006Article
- Integration of virtual and physical screening.Drug discovery today. Technologies · 2006Review
Corrections and comments
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Authors and funding
10 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Cyclophilin A (CypA) is a member of cyclophilins, a family of the highly homologous peptidyl prolyl cis-trans isomerases (PPIases), which can bind to cyclosporin A (CsA). CypA plays critical roles in various biological processes, including protein folding, assembly, transportation, regulation of neuron growth, and HIV replication. The discovery of CypA inhibitor is now of a great special interest in the treatment of immunological disorders. In this study, a series of novel small molecular CypA inhibitors have been discovered by using structure-based virtual screening in conjunction with chemical synthesis and bioassay. The SPECS_1 database containing 85,000 small molecular compounds was searched by virtual screening against the crystal structure of human CypA. After SPR-based binding affinity assay, 15 compounds were found to show binding affinities to CypA at submicro-molar or micro-molar level (compounds 1-15). Seven compounds were selected as the starting point for the further structure modification in considering binding activity, synthesis difficulty, and structure similarity. We thus synthesized 40 new small molecular compounds (1-6, 15, 16a-q, 17a-d, and 18a-l), and four of which (compounds 16b, 16h, 16k, and 18g) showed high CypA PPIase inhibition activities with IC50s of 2.5-6.2 microM. Pharmacological assay indicated that these four compounds demonstrated somewhat inhibition activities against the proliferation of spleen cells.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.