Ukr. Bioorg. Acta 2021, Vol. 16, N1最新文献

New 4-iminohydantoin sulfamide derivatives with antiviral and anticancer activity 新的具有抗病毒和抗癌活性的4-亚胺酰脲胺衍生物

Ukr. Bioorg. Acta 2021, Vol. 16, N1 Pub Date : 2021-06-30 DOI: 10.15407/bioorganica2021.01.010

Y. Kornii, O. Shablykin, O. Shablykina, V. Brovarets

引用次数: 1

In silico study the interaction of heterocyclic bases with peptide moieties of proteins in the "fragment-to-fragment" approach 用“片段到片段”的方法研究杂环碱基与蛋白质肽段的相互作用

Ukr. Bioorg. Acta 2021, Vol. 16, N1 Pub Date : 2021-06-30 DOI: 10.15407/10.15407/bioorganica2021.01.034

Yevheniia Velihina, N. Obernikhina, S. Pilyo, M. Kachaeva, O. Kachkovsky

{"title":"In silico study the interaction of heterocyclic bases with peptide moieties of proteins in the \"fragment-to-fragment\" approach","authors":"Yevheniia Velihina, N. Obernikhina, S. Pilyo, M. Kachaeva, O. Kachkovsky","doi":"10.15407/10.15407/bioorganica2021.01.034","DOIUrl":"https://doi.org/10.15407/10.15407/bioorganica2021.01.034","url":null,"abstract":"The binding affinity of model peptide moieties (Pept) and heterocyclic bases involving 1,3-oxazoles that are condensed with pyridine and pyrimidine as pharmacophores (Pharm) was investigated in silico and analyzed within the «fragment-to-fragment» approach. The anellation of the heterocyclic rings increasing their acceptor properties is accompanied by gaining stability of the [Pharm-Pept] complexes formed by the π,π-stacking interaction. It was found that elongation of the polypeptide chain led to a twofold increase of the stabilization energy of the [Pharm-Pept] complexes. The stability of the hydrogen bonding ([HB]) [Pharm-BioM] complexes formed by means of the interaction between the dicoordinated nitrogen atom of the heterocycle and the functional groups of peptide amino acids (-OH, -NH2, -SH) was evaluated. It was demonstrated that [HB]-complexes that were formed by hydrogen bonds formation with amino acid that contained OH groups had the largest stabilization effect. The anellation with pyridine and pyrimidine rings led to stability increase of the complexes formed by the hydrogen bonding mechanism. The binding energy of [HB]-complexes for compounds 2b and 3 with a «free» peptide bond of the extended part of the protein is lower compared to amino acids with OH-functional groups. On the contrary, the binding energy of compound 4 with peptides was 2 kcal/mol higher. Compound 4 demonstrated the most pronounced biological activity in vitro studies.","PeriodicalId":23438,"journal":{"name":"Ukr. Bioorg. Acta 2021, Vol. 16, N1","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82088555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Aldol Addition-Cyclization Reaction Cascade on a Platform of Chiral Ni(II) Complex of Glycine Schiff Base 甘氨酸席夫碱手性Ni(II)配合物平台上的醛醇加成-环化反应级联

Ukr. Bioorg. Acta 2021, Vol. 16, N1 Pub Date : 2021-06-30 DOI: 10.15407/bioorganica2021.01.003

Yupiao Zou, Zizhen Yin, Haibo Mei, H. Konno, H. Moriwaki, V. Soloshonok, Jianlin Han

引用次数: 1

Synthesis of novel pyrazoline-thiazolidin-4-one hybrids and evaluation their biological activity 新型吡唑啉-噻唑烷-4- 1杂合体的合成及其生物活性评价

Ukr. Bioorg. Acta 2021, Vol. 16, N1 Pub Date : 2021-06-30 DOI: 10.15407/bioorganica2021.01.018

S. Holota

引用次数: 0

In vitro and in silico study of 1,3-oxazol-4-yltriphenylphosphonium salts as potential inhibitors of Candida albicans transglycosylase 1,3-恶唑-4-酰基三苯膦盐作为白色念珠菌转糖基化酶潜在抑制剂的体外和室内研究

Ukr. Bioorg. Acta 2021, Vol. 16, N1 Pub Date : 2021-06-30 DOI: 10.15407/bioorganica2021.01.025

I. Semenyuta, M. Trush, D. Hodyna, M. Kachaeva, L. Metelytsia, V. Brovarets

{"title":"In vitro and in silico study of 1,3-oxazol-4-yltriphenylphosphonium salts as potential inhibitors of Candida albicans transglycosylase","authors":"I. Semenyuta, M. Trush, D. Hodyna, M. Kachaeva, L. Metelytsia, V. Brovarets","doi":"10.15407/bioorganica2021.01.025","DOIUrl":"https://doi.org/10.15407/bioorganica2021.01.025","url":null,"abstract":"The previously established in vitro high antimicrobial potential of triphenylphosphonium salts (TPPs) against bacterial (Staphylococcus aureus ATCC 25923 and multi-drug resistant (MDR)) and fungal (Candida albicans ATCC 10231 and MDR) strains made it possible to propose a molecular mechanism of action of these compounds associated with transglycosylase (TG) activity. The hypothesis was based on the well-known literature data on TPPs as inhibitors of S. aureus TG. The created homology model of TG C. albicans is optimal in terms of such quality indicators as GMQE (0.61), ERRAT (overall quality factor 95.904) and Ramachandran plot analysis (90% amino acid residues in the favored regions). Molecular docking of the most active ligands 1a-d, 3c into the active center of the created homology C. albicans TG model demonstrated the formation of stable ligand-protein complexes with binding energies in the range from -8.9 to -9.7 kcal/mol due to the various types of interactions. An important role in complex formation belongs to amino acid residues TYR307, TYR107, GLU275, ALA108 and PRO136. The presented qualitative homologous model of C. albicans TG can be used to search and create new agents with a dual mechanism of antimicrobial action. 1,3-oxazol-4-yltriphenylphosphonium salts 1a-d, 3c perform the perspective objects for further study as antimicrobials against infectious MDR pathogens.","PeriodicalId":23438,"journal":{"name":"Ukr. Bioorg. Acta 2021, Vol. 16, N1","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74302899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0