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HDAC6 detector: online application for evaluating compounds as potential histone deacetylase 6 inhibitors
SAR QSAR Environ Res. 2023 Aug 11:1-19. doi: 10.1080/1062936X.2023.2244419. Online ahead of print.ABSTRACTThe HDAC6 (histone deacetylase 6) enzyme plays a key role in many biological processes, including cell division, apoptosis, and immune response. To date, HDAC6 inhibitors are being developed as effective drugs for the treatment of various diseases. In this work, adequate QSAR models of HDAC6 inhibitors are proposed. They are integrated into the developed application HDAC6 Detector, which is freely available at https://ovttiras-hdac6-detector-hdac6-detector-app-yzh8y5.streamlit.app/. The web application HDAC6 Detector c...
Source: SAR and QSAR in Environmental Research - August 11, 2023 Category: Environmental Health Authors: O V Tinkov V Y Grigorev L D Grigoreva V N Osipov A V Kolotaev D S Khachatryan Source Type: research

Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach
SAR QSAR Environ Res. 2023 Jul-Sep;34(7):591-604. doi: 10.1080/1062936X.2023.2242785.ABSTRACTThe widespread application of engineered nanoparticles (NPs) in various industries has demonstrated their effectiveness over the years. However, modifications to NPs' physicochemical properties can lead to toxicological effects. Therefore, understanding the toxicity behaviour of NPs is crucial. In this paper, regularized regression models, such as ridge, LASSO, and elastic net, were constructed to predict the cytotoxicity of various engineered NPs. The dataset utilized in this study was compiled from several journals published betw...
Source: SAR and QSAR in Environmental Research - August 8, 2023 Category: Environmental Health Authors: A Valeriano F Bondaug I Ebardo P Almonte M A Sabugaa J R Bagnol M J Latayada J M Macalalag B D Paradero M Mayes M Balanay A Alguno R Capangpangan Source Type: research

Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach
SAR QSAR Environ Res. 2023 Jul-Sep;34(7):591-604. doi: 10.1080/1062936X.2023.2242785.ABSTRACTThe widespread application of engineered nanoparticles (NPs) in various industries has demonstrated their effectiveness over the years. However, modifications to NPs' physicochemical properties can lead to toxicological effects. Therefore, understanding the toxicity behaviour of NPs is crucial. In this paper, regularized regression models, such as ridge, LASSO, and elastic net, were constructed to predict the cytotoxicity of various engineered NPs. The dataset utilized in this study was compiled from several journals published betw...
Source: SAR and QSAR in Environmental Research - August 8, 2023 Category: Environmental Health Authors: A Valeriano F Bondaug I Ebardo P Almonte M A Sabugaa J R Bagnol M J Latayada J M Macalalag B D Paradero M Mayes M Balanay A Alguno R Capangpangan Source Type: research

Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach
SAR QSAR Environ Res. 2023 Jul-Sep;34(7):591-604. doi: 10.1080/1062936X.2023.2242785.ABSTRACTThe widespread application of engineered nanoparticles (NPs) in various industries has demonstrated their effectiveness over the years. However, modifications to NPs' physicochemical properties can lead to toxicological effects. Therefore, understanding the toxicity behaviour of NPs is crucial. In this paper, regularized regression models, such as ridge, LASSO, and elastic net, were constructed to predict the cytotoxicity of various engineered NPs. The dataset utilized in this study was compiled from several journals published betw...
Source: SAR and QSAR in Environmental Research - August 8, 2023 Category: Environmental Health Authors: A Valeriano F Bondaug I Ebardo P Almonte M A Sabugaa J R Bagnol M J Latayada J M Macalalag B D Paradero M Mayes M Balanay A Alguno R Capangpangan Source Type: research

Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons
SAR QSAR Environ Res. 2023 Jul-Sep;34(7):569-589. doi: 10.1080/1062936X.2023.2239149. Epub 2023 Aug 4.ABSTRACTThe physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and the...
Source: SAR and QSAR in Environmental Research - August 4, 2023 Category: Environmental Health Authors: M Arockiaraj D Paul J Clement S Tigga K Jacob K Balasubramanian Source Type: research

Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities
SAR QSAR Environ Res. 2023 Jul-Sep;34(7):543-567. doi: 10.1080/1062936X.2023.2240698. Epub 2023 Aug 4.ABSTRACTThiadiazole and hydrazone derivatives (5a-5i) were synthesized and their chemical structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three cancer cell lines (MCF-7, MDA, and HT-29) and one healthy cell line (L929) were used to test the cytotoxicity activity of synthesized compounds as well as their inhibitory activity against carbonic anhydrase I, II and IX isoenzymes. Compound 5d (29.74 µM) had a high inhibitory effect on hCA I and compound 5b (23.18 µM) had a high inhibitory effect on ...
Source: SAR and QSAR in Environmental Research - August 4, 2023 Category: Environmental Health Authors: H E Bostanc ı U A Çevik R Kapavarapu Y C G üldiken Z D Ş Inan Ö Ö Güler T K Uysal A Uytun F N Çetin Y Özkay Z A Kaplanc ıklı Source Type: research

Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons
SAR QSAR Environ Res. 2023 Aug 4:1-21. doi: 10.1080/1062936X.2023.2239149. Online ahead of print.ABSTRACTThe physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and then tes...
Source: SAR and QSAR in Environmental Research - August 4, 2023 Category: Environmental Health Authors: M Arockiaraj D Paul J Clement S Tigga K Jacob K Balasubramanian Source Type: research

Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities
SAR QSAR Environ Res. 2023 Aug 4:1-25. doi: 10.1080/1062936X.2023.2240698. Online ahead of print.ABSTRACTThiadiazole and hydrazone derivatives (5a-5i) were synthesized and their chemical structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three cancer cell lines (MCF-7, MDA, and HT-29) and one healthy cell line (L929) were used to test the cytotoxicity activity of synthesized compounds as well as their inhibitory activity against carbonic anhydrase I, II and IX isoenzymes. Compound 5d (29.74 µM) had a high inhibitory effect on hCA I and compound 5b (23.18 µM) had a high inhibitory effect on hCA I...
Source: SAR and QSAR in Environmental Research - August 4, 2023 Category: Environmental Health Authors: H E Bostanc ı U A Çevik R Kapavarapu Y C G üldiken Z D Ş Inan Ö Ö Güler T K Uysal A Uytun F N Çetin Y Özkay Z A Kaplanc ıklı Source Type: research

Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons
SAR QSAR Environ Res. 2023 Aug 4:1-21. doi: 10.1080/1062936X.2023.2239149. Online ahead of print.ABSTRACTThe physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and then tes...
Source: SAR and QSAR in Environmental Research - August 4, 2023 Category: Environmental Health Authors: M Arockiaraj D Paul J Clement S Tigga K Jacob K Balasubramanian Source Type: research

Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities
SAR QSAR Environ Res. 2023 Aug 4:1-25. doi: 10.1080/1062936X.2023.2240698. Online ahead of print.ABSTRACTThiadiazole and hydrazone derivatives (5a-5i) were synthesized and their chemical structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three cancer cell lines (MCF-7, MDA, and HT-29) and one healthy cell line (L929) were used to test the cytotoxicity activity of synthesized compounds as well as their inhibitory activity against carbonic anhydrase I, II and IX isoenzymes. Compound 5d (29.74 µM) had a high inhibitory effect on hCA I and compound 5b (23.18 µM) had a high inhibitory effect on hCA I...
Source: SAR and QSAR in Environmental Research - August 4, 2023 Category: Environmental Health Authors: H E Bostanc ı U A Çevik R Kapavarapu Y C G üldiken Z D Ş Inan Ö Ö Güler T K Uysal A Uytun F N Çetin Y Özkay Z A Kaplanc ıklı Source Type: research

Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons
SAR QSAR Environ Res. 2023 Aug 4:1-21. doi: 10.1080/1062936X.2023.2239149. Online ahead of print.ABSTRACTThe physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and then tes...
Source: SAR and QSAR in Environmental Research - August 4, 2023 Category: Environmental Health Authors: M Arockiaraj D Paul J Clement S Tigga K Jacob K Balasubramanian Source Type: research

Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities
SAR QSAR Environ Res. 2023 Aug 4:1-25. doi: 10.1080/1062936X.2023.2240698. Online ahead of print.ABSTRACTThiadiazole and hydrazone derivatives (5a-5i) were synthesized and their chemical structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three cancer cell lines (MCF-7, MDA, and HT-29) and one healthy cell line (L929) were used to test the cytotoxicity activity of synthesized compounds as well as their inhibitory activity against carbonic anhydrase I, II and IX isoenzymes. Compound 5d (29.74 µM) had a high inhibitory effect on hCA I and compound 5b (23.18 µM) had a high inhibitory effect on hCA I...
Source: SAR and QSAR in Environmental Research - August 4, 2023 Category: Environmental Health Authors: H E Bostanc ı U A Çevik R Kapavarapu Y C G üldiken Z D Ş Inan Ö Ö Güler T K Uysal A Uytun F N Çetin Y Özkay Z A Kaplanc ıklı Source Type: research

Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research

Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research

Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research