Peptide-based therapeutics are increasingly pushing to the forefront of biomedicine with their promise of high specificity and low toxicity.Although noncanonical residues can always be used,employing only the natural ...Peptide-based therapeutics are increasingly pushing to the forefront of biomedicine with their promise of high specificity and low toxicity.Although noncanonical residues can always be used,employing only the natural 20 residues restricts the chemical space to a finite dimension allowing for comprehensive in silico screening.Towards this goal,the dataset comprising all possible di-,tri-,and tetra-peptide combinations of the canonical residues has been previously reported.However,with increasing computational power,the comprehensive set of pentapeptides is now also feasible for screening as the comprehensive set of cyclic peptides comprising four or five residues.Here,we provide both the complete and prefiltered libraries of all di-,tri-,tetra-,and penta-peptide sequences from 20 canonical amino acids and their homodetic(N-to-C-terminal)cyclic homologues.The FASTA,simplified molecular-input line-entry system(SMILES),and structure-data file(SDF)-three dimension(3D)libraries can be readily used for screening against protein targets.We also provide a simple method and tool for conducting identity-based filtering.Access to this dataset will accelerate small peptide screening workflows and encourage their use in drug discovery campaigns.As a case study,the developed library was screened against severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)main protease to identify potential small peptide inhibitors.展开更多
Three previously undescribed compounds,cordycicadione(1),cordycicadin F(2),and 7-hydroxybassiatin(3),were isolated from the cultures of Cordyceps cicadae JXCH1,an entomopathogenic fungus.Their structures and relative ...Three previously undescribed compounds,cordycicadione(1),cordycicadin F(2),and 7-hydroxybassiatin(3),were isolated from the cultures of Cordyceps cicadae JXCH1,an entomopathogenic fungus.Their structures and relative configurations were elucidated primarily by NMR spectroscopic analysis.The absolute configurations of 1 and 2 were determined by ECD calculations.Single-crystal X-ray diffraction method was adopted to determine the absolute configuration of 3.Compound 2 is a polycyclic polyketide with an unusual enol ether moiety and a spiro ring.The compounds obtained in this study were subjected to screening their inhibition against the proliferation of the human lung cancer cell line A549 and the production of nitric oxide in murine macrophages RAW264.7.展开更多
文摘Peptide-based therapeutics are increasingly pushing to the forefront of biomedicine with their promise of high specificity and low toxicity.Although noncanonical residues can always be used,employing only the natural 20 residues restricts the chemical space to a finite dimension allowing for comprehensive in silico screening.Towards this goal,the dataset comprising all possible di-,tri-,and tetra-peptide combinations of the canonical residues has been previously reported.However,with increasing computational power,the comprehensive set of pentapeptides is now also feasible for screening as the comprehensive set of cyclic peptides comprising four or five residues.Here,we provide both the complete and prefiltered libraries of all di-,tri-,tetra-,and penta-peptide sequences from 20 canonical amino acids and their homodetic(N-to-C-terminal)cyclic homologues.The FASTA,simplified molecular-input line-entry system(SMILES),and structure-data file(SDF)-three dimension(3D)libraries can be readily used for screening against protein targets.We also provide a simple method and tool for conducting identity-based filtering.Access to this dataset will accelerate small peptide screening workflows and encourage their use in drug discovery campaigns.As a case study,the developed library was screened against severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)main protease to identify potential small peptide inhibitors.
基金the National Natural Science Foundation of China(grant number 81903512)the Fundamental Research Funds for the Central Universities,South-Central Minzu University(Grant Number CPT22033).
文摘Three previously undescribed compounds,cordycicadione(1),cordycicadin F(2),and 7-hydroxybassiatin(3),were isolated from the cultures of Cordyceps cicadae JXCH1,an entomopathogenic fungus.Their structures and relative configurations were elucidated primarily by NMR spectroscopic analysis.The absolute configurations of 1 and 2 were determined by ECD calculations.Single-crystal X-ray diffraction method was adopted to determine the absolute configuration of 3.Compound 2 is a polycyclic polyketide with an unusual enol ether moiety and a spiro ring.The compounds obtained in this study were subjected to screening their inhibition against the proliferation of the human lung cancer cell line A549 and the production of nitric oxide in murine macrophages RAW264.7.
