Pyrrolо[1,2-a]azolo-(azino-)[c]quinazolines and their derivatives as 15-LOX inhibitors: Design, in vitro studies and QSAR-analysis

Nataliia Krasovskaia

Makale detayları

Pyrrolо[1,2-a]azolo-(azino-)[c]quinazolines and their derivatives as 15-LOX inhibitors: Design, in vitro studies and QSAR-analysis

Yazarlar:

Nataliia Krasovskaia

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Biochemistry | Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.25 Issue 5, pp.540-548

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001346219

pISSN:

2630-6344

Anahtar kelimeler:

Özet:

 Present manuscript is devoted to the search of 15-LOX inhibiting agents among pyrrolo1,2-aazolo-azino- cquinazolines using in silico and in vitro methods. Molecular docking method was used for calculation of affinity and evaluation of protein ligand interactions features. Colorimetric in vitro assay was used for estimation of LOX-15- inhibiting activity of synthesized compounds. QSAR-analysis was used for formation of the models applicable for prediction of properties of not yet synthesized inhibitors of 15-LOX. It was shown that some of the studied compounds reveal LOX-inhibiting activity that was comparable or higher than activity of the reference compound  Nordihydroguaiaretic acid. The conducted molecular docking study allowed to elucidate the affinity towards the enzyme. The visualization of docking study results allowed to establish and to discuss the features of ligand  15-LOX interactions. The correlations between structure, LOX-inhibiting activity, calculated affinity and lipophilicity were considered as well. The performed QSAR-analysis resulted the five parametric linear model that like docking study results are valuable for further search of promising 15-LOX-inhibitors. Pyrrolo1,2-aazolo-azino-cquinazolines were identified as 15-LOX inhibitors. The reliable correlation between 15-LOX inhibiting activity of the synthesized compounds, their lipophilicity and calculated affinity was not observed. Visualization of molecular docking results and formed QSAR-models may be used as theoretical basis for novel LOX-inhibitors design.

 Present manuscript is devoted to the search of 15-LOX inhibiting agents among pyrrolo1,2-aazolo-azino- cquinazolines using in silico and in vitro methods. Molecular docking method was used for calculation of affinity and evaluation of protein ligand interactions features. Colorimetric in vitro assay was used for estimation of LOX-15- inhibiting activity of synthesized compounds. QSAR-analysis was used for formation of the models applicable for prediction of properties of not yet synthesized inhibitors of 15-LOX. It was shown that some of the studied compounds reveal LOX-inhibiting activity that was comparable or higher than activity of the reference compound  Nordihydroguaiaretic acid. The conducted molecular docking study allowed to elucidate the affinity towards the enzyme. The visualization of docking study results allowed to establish and to discuss the features of ligand  15-LOX interactions. The correlations between structure, LOX-inhibiting activity, calculated affinity and lipophilicity were considered as well. The performed QSAR-analysis resulted the five parametric linear model that like docking study results are valuable for further search of promising 15-LOX-inhibitors. Pyrrolo1,2-aazolo-azino-cquinazolines were identified as 15-LOX inhibitors. The reliable correlation between 15-LOX inhibiting activity of the synthesized compounds, their lipophilicity and calculated affinity was not observed. Visualization of molecular docking results and formed QSAR-models may be used as theoretical basis for novel LOX-inhibitors design.

 Present manuscript is devoted to the search of 15-LOX inhibiting agents among pyrrolo1,2-aazolo-azino- cquinazolines using in silico and in vitro methods. Molecular docking method was used for calculation of affinity and evaluation of protein ligand interactions features. Colorimetric in vitro assay was used for estimation of LOX-15- inhibiting activity of synthesized compounds. QSAR-analysis was used for formation of the models applicable for prediction of properties of not yet synthesized inhibitors of 15-LOX. It was shown that some of the studied compounds reveal LOX-inhibiting activity that was comparable or higher than activity of the reference compound  Nordihydroguaiaretic acid. The conducted molecular docking study allowed to elucidate the affinity towards the enzyme. The visualization of docking study results allowed to establish and to discuss the features of ligand  15-LOX interactions. The correlations between structure, LOX-inhibiting activity, calculated affinity and lipophilicity were considered as well. The performed QSAR-analysis resulted the five parametric linear model that like docking study results are valuable for further search of promising 15-LOX-inhibitors. Pyrrolo1,2-aazolo-azino-cquinazolines were identified as 15-LOX inhibitors. The reliable correlation between 15-LOX inhibiting activity of the synthesized compounds, their lipophilicity and calculated affinity was not observed. Visualization of molecular docking results and formed QSAR-models may be used as theoretical basis for novel LOX-inhibitors design.

 Present manuscript is devoted to the search of 15-LOX inhibiting agents among pyrrolo1,2-aazolo-azino- cquinazolines using in silico and in vitro methods. Molecular docking method was used for calculation of affinity and evaluation of protein ligand interactions features. Colorimetric in vitro assay was used for estimation of LOX-15- inhibiting activity of synthesized compounds. QSAR-analysis was used for formation of the models applicable for prediction of properties of not yet synthesized inhibitors of 15-LOX. It was shown that some of the studied compounds reveal LOX-inhibiting activity that was comparable or higher than activity of the reference compound  Nordihydroguaiaretic acid. The conducted molecular docking study allowed to elucidate the affinity towards the enzyme. The visualization of docking study results allowed to establish and to discuss the features of ligand  15-LOX interactions. The correlations between structure, LOX-inhibiting activity, calculated affinity and lipophilicity were considered as well. The performed QSAR-analysis resulted the five parametric linear model that like docking study results are valuable for further search of promising 15-LOX-inhibitors. Pyrrolo1,2-aazolo-azino-cquinazolines were identified as 15-LOX inhibitors. The reliable correlation between 15-LOX inhibiting activity of the synthesized compounds, their lipophilicity and calculated affinity was not observed. Visualization of molecular docking results and formed QSAR-models may be used as theoretical basis for novel LOX-inhibitors design.

Makale detayları

Pyrrolо[1,2-a]azolo-(azino-)[c]quinazolines and their derivatives as 15-LOX inhibitors: Design, in vitro studies and QSAR-analysis

Yazarlar:

Nataliia Krasovskaia

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Biochemistry | Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.25 Issue 5, pp.540-548

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001346219

pISSN:

2630-6344

Pyrrolo[1,2-a]azolo-(azino-)[c]quinazolines

15-lipoxygenase

molecular docking

inhibitors

SAR-QSAR-analysis

Sayı

Makale detayları

Pyrrolо[1,2-a]azolo-(azino-)[c]quinazolines and their derivatives as 15-LOX inhibitors: Design, in vitro studies and QSAR-analysis

Yazarlar: Nataliia Krasovskaia

Yayıncı: Marmara University

Ana Başlıklar: Pharmaceutical Biochemistry | Pharmaceutical Chemistry

Dergi: Journal of Research in Pharmacy Vol.25 Issue 5, pp.540-548

Belge Tipi: Makale

Yayın Tarihi: 6/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001346219

pISSN: 2630-6344

Pyrrolo[1,2-a]azolo-(azino-)[c]quinazolines

15-lipoxygenase

molecular docking

inhibitors

SAR-QSAR-analysis

Sayı

Yazarlar:

Nataliia Krasovskaia

Yayıncı:

Marmara University

Ana Başlıklar:

Pharmaceutical Biochemistry | Pharmaceutical Chemistry

Dergi:

Journal of Research in Pharmacy Vol.25 Issue 5, pp.540-548

Belge Tipi:

Makale

Yayın Tarihi:

6/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001346219

pISSN:

2630-6344