In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) ... more In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) to understand the correlation between the structures of a new emerging family of 1,2,4-triazolo [3,4-b]-1,3,4-thiadiazole derivatives and their antifungal activities. We have developed descriptive validated models, for development of newer antifungal agents containing the thiadiazole linked triazole pharmacophore. These studies have been performed on V-Life molecular design suite (MDS) software. For model validation, the dataset was divided into various training and test sets using sphere exclusion method. The developed G-QSAR models were found to be statistically significant with respect to training (r2>0.7), cross-validation (q2>0.5), and external validation (pred_r2>0.5). The developed G-QSAR model suggests that the nature of substitution on one of the aryl fragment is highly influential in determining biological activity.
The simple, selective, precise and accurate reverse-phase high-performance liquid chromatography ... more The simple, selective, precise and accurate reverse-phase high-performance liquid chromatography method was developed and validated for analysis of tadalafil in bulk and tablet dosage form. The column was Inertsil C18 (150×4.6 mm; 5 μm) in isocratic mode. The mobile phase used was phosphate buffer (10 mM, pH 3.2) and acetonitrile (50:50% v/v) at the flow rate of 1.0 ml/min with ultraviolet detection at 295 nm at ambient temperature. The retention time for tadalafil was found to be 4.01 min. Linearity was observed in the concentration range from 60 to 140 μg/ml for tadalafil with a correlation coefficient of (r2) 0.9998. The method was validated according to International Conference on Harmonisation guidelines in terms of linearity, accuracy, precision and specificity. Hence, the proposed method can be utilized for routine quality control of tadalafil in bulk and tablet dosage form.
In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) ... more In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) to understand the correlation between the structures of a new emerging family of 1,2,4-triazolo [3,4-b]-1,3,4-thiadiazole derivatives and their antifungal activities. We have developed descriptive validated models, for development of newer antifungal agents containing the thiadiazole linked triazole pharmacophore. These studies have been performed on V-Life molecular design suite (MDS) software. For model validation, the dataset was divided into various training and test sets using sphere exclusion method. The developed G-QSAR models were found to be statistically significant with respect to training (r2>0.7), cross-validation (q2>0.5), and external validation (pred_r2>0.5). The developed G-QSAR model suggests that the nature of substitution on one of the aryl fragment is highly influential in determining biological activity.
3D quantitative structure activity relationship study was performed on a series of some (2-benzyl... more 3D quantitative structure activity relationship study was performed on a series of some (2-benzylcarbamoylphenoxy)- acetic acid derivatives for treatment of chronic diabetic complications for establishing n quantitative relationship between biological activity and their physicochemical properties. Several statistical regression expressions were obtained with 3D-QSAR study using k-Nearest Neighbor (kNN) method and four statistical significant models were generated by using Sphere Exclusion method and Randon Selection Method. By kNN Sphere Exclusion Method (q2= 0.5042 , 0.6433 and pred_r2= 0.6939, 0.7115 for model 1 and 2 respectively) and kNN Randon Selection Method (q2= 0.6297, 0.7107 and pred_r2=0.8970,0.5908 for model 3,4 respectively).
Novel derivatives of 2-amino-3-cyano-14-imino-10-me thoxy-4-methylthio pyrimido [2,1-b] pyrazolo ... more Novel derivatives of 2-amino-3-cyano-14-imino-10-me thoxy-4-methylthio pyrimido [2,1-b] pyrazolo [4,5-d] pyrimido [2,1-b] benzothiazole 4 were synthesized from starting material 2amino-6-methoxy benzothiazole 1 and evaluated for their anti-inflammatory activity . It was concluded that some of the compounds showed excelle nt anti-inflammatory activity as compared with others.
The biological potential of various heterocyclic scaffolds draw special attention of medicinal ch... more The biological potential of various heterocyclic scaffolds draw special attention of medicinal chemists and hence exhaustive efforts are being carried out in the search of lead molecules pertaining to it. The knowledge of such biologically important heterocycles and their methods of synthesis are discussed in this review. Especially, the focus is kept on the heterocycles that are effective to treat many significant lifestyle diseases such as atherosclerosis, diabetes, ischemic heart disease, myocardial infarctions, which are strongly associated with imbalance in lipid metabolism and plasma lipoproteins. As these conditions are responsible for one-third of deaths in industrialized nations, special emphasis is given on synthesis of recently reported heterocycles possessing anti-hyperlipidemic activity. Such derivatives have been extensively studied in the past few decades. The present review includes the rigorous literature survey on the methods of preparation along with the potential...
Background: The computational studies on 2-phenazinamines with their protein targets have been ca... more Background: The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity and selectivity over specific BCR-ABL Tyrosine kinase. Methods: This has been achieved through G-QSAR and molecular docking studies. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2. 2D and structures of ligands were drawn by using Chemdraw 2D Ultra 8.0 and were converted into 3D. These were optimized by using semi-empirical method called MOPAC. The protein structure was downloaded as PDB file from RCSC protein data bank. PYMOL was used for studying the binding interactions. The G-QSAR models generated were found to possess training (r2=0.8074), cross-validation (q2=0.6521), and external validation (pred_r2=0.5892) which proved their statistical significance. Accordingly, the newly designed series of 2-phenazinamines viz., 3-chloro-4-aryl-1-(phenazin-7-yl) azetidin-2-ones (4a-4e) were subjected to we...
There has been a rapid surge in the research and exchange of ideas in various areas of chemistry ... more There has been a rapid surge in the research and exchange of ideas in various areas of chemistry such as organic, pharmaceutical, analytical, and medicinal chemistry. It is well recognized that heterocycles are vital components of many biochemical processes. Pharma industry comprises more than 75% of top selling drugs that are of heterocyclic origin. Among many diseases, cancer can be considered to be a dreaded disease that has overtaken the masses across the globe. Hence, there has been a need to develop drugs that are less toxic and do not provide resistance in the long run. Thus, this need-based development of anticancer drugs through the use of heterocycles has gained its pace since last two decades and there has been a gush among the researchers to apply various approaches in designing anticancer molecules. More specifically, research is being targeted on the utilization of molecular modeling techniques for developing new anticancer agents specifically targeting various cancer cell lines, specific enzymes and tissues. Some of the important and conclusive findings using this approach have been presented in this review.
The methanolic extract of Alysicarpus vaginalis was selected for fractionation due to its known r... more The methanolic extract of Alysicarpus vaginalis was selected for fractionation due to its known reported biological activity. The four fractions were separated and subjected for in vitro antimitotic and anti-proliferative assays along with anti-cancer activity on two human cancers cell lines (SK-MEL-2 and Hep-G2). The antimicrobial potential of fractions had been evaluated against bacteria and fungi. From all fractions, acetone and n-butanol fractions were effective against the cell lines. They show strong inhibitory action with mitotic index 6.2 and 8.4 mg/mL and IC50 values of anti-proliferative assay in between 19.7 to 14.2 mg/mL respectively, which was found to be comparable to the standard methothrexate 5.9 mg/mL and 13.2 mg/mL respectively. In antimicrobial activity, the zone of inhibition had been observed in the range of 12-27 mm and MIC value was found in the range of 0.2-0.1 mg/mL. The acetone fraction was found to be most active against fungi, and E. coli whereas chlorofo...
In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) ... more In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) to understand the correlation between the structures of a new emerging family of 1,2,4-triazolo [3,4-b]-1,3,4-thiadiazole derivatives and their antifungal activities. We have developed descriptive validated models, for development of newer antifungal agents containing the thiadiazole linked triazole pharmacophore. These studies have been performed on V-Life molecular design suite (MDS) software. For model validation, the dataset was divided into various training and test sets using sphere exclusion method. The developed G-QSAR models were found to be statistically significant with respect to training (r2>0.7), cross-validation (q2>0.5), and external validation (pred_r2>0.5). The developed G-QSAR model suggests that the nature of substitution on one of the aryl fragment is highly influential in determining biological activity.
The simple, selective, precise and accurate reverse-phase high-performance liquid chromatography ... more The simple, selective, precise and accurate reverse-phase high-performance liquid chromatography method was developed and validated for analysis of tadalafil in bulk and tablet dosage form. The column was Inertsil C18 (150×4.6 mm; 5 μm) in isocratic mode. The mobile phase used was phosphate buffer (10 mM, pH 3.2) and acetonitrile (50:50% v/v) at the flow rate of 1.0 ml/min with ultraviolet detection at 295 nm at ambient temperature. The retention time for tadalafil was found to be 4.01 min. Linearity was observed in the concentration range from 60 to 140 μg/ml for tadalafil with a correlation coefficient of (r2) 0.9998. The method was validated according to International Conference on Harmonisation guidelines in terms of linearity, accuracy, precision and specificity. Hence, the proposed method can be utilized for routine quality control of tadalafil in bulk and tablet dosage form.
In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) ... more In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) to understand the correlation between the structures of a new emerging family of 1,2,4-triazolo [3,4-b]-1,3,4-thiadiazole derivatives and their antifungal activities. We have developed descriptive validated models, for development of newer antifungal agents containing the thiadiazole linked triazole pharmacophore. These studies have been performed on V-Life molecular design suite (MDS) software. For model validation, the dataset was divided into various training and test sets using sphere exclusion method. The developed G-QSAR models were found to be statistically significant with respect to training (r2>0.7), cross-validation (q2>0.5), and external validation (pred_r2>0.5). The developed G-QSAR model suggests that the nature of substitution on one of the aryl fragment is highly influential in determining biological activity.
3D quantitative structure activity relationship study was performed on a series of some (2-benzyl... more 3D quantitative structure activity relationship study was performed on a series of some (2-benzylcarbamoylphenoxy)- acetic acid derivatives for treatment of chronic diabetic complications for establishing n quantitative relationship between biological activity and their physicochemical properties. Several statistical regression expressions were obtained with 3D-QSAR study using k-Nearest Neighbor (kNN) method and four statistical significant models were generated by using Sphere Exclusion method and Randon Selection Method. By kNN Sphere Exclusion Method (q2= 0.5042 , 0.6433 and pred_r2= 0.6939, 0.7115 for model 1 and 2 respectively) and kNN Randon Selection Method (q2= 0.6297, 0.7107 and pred_r2=0.8970,0.5908 for model 3,4 respectively).
Novel derivatives of 2-amino-3-cyano-14-imino-10-me thoxy-4-methylthio pyrimido [2,1-b] pyrazolo ... more Novel derivatives of 2-amino-3-cyano-14-imino-10-me thoxy-4-methylthio pyrimido [2,1-b] pyrazolo [4,5-d] pyrimido [2,1-b] benzothiazole 4 were synthesized from starting material 2amino-6-methoxy benzothiazole 1 and evaluated for their anti-inflammatory activity . It was concluded that some of the compounds showed excelle nt anti-inflammatory activity as compared with others.
The biological potential of various heterocyclic scaffolds draw special attention of medicinal ch... more The biological potential of various heterocyclic scaffolds draw special attention of medicinal chemists and hence exhaustive efforts are being carried out in the search of lead molecules pertaining to it. The knowledge of such biologically important heterocycles and their methods of synthesis are discussed in this review. Especially, the focus is kept on the heterocycles that are effective to treat many significant lifestyle diseases such as atherosclerosis, diabetes, ischemic heart disease, myocardial infarctions, which are strongly associated with imbalance in lipid metabolism and plasma lipoproteins. As these conditions are responsible for one-third of deaths in industrialized nations, special emphasis is given on synthesis of recently reported heterocycles possessing anti-hyperlipidemic activity. Such derivatives have been extensively studied in the past few decades. The present review includes the rigorous literature survey on the methods of preparation along with the potential...
Background: The computational studies on 2-phenazinamines with their protein targets have been ca... more Background: The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity and selectivity over specific BCR-ABL Tyrosine kinase. Methods: This has been achieved through G-QSAR and molecular docking studies. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2. 2D and structures of ligands were drawn by using Chemdraw 2D Ultra 8.0 and were converted into 3D. These were optimized by using semi-empirical method called MOPAC. The protein structure was downloaded as PDB file from RCSC protein data bank. PYMOL was used for studying the binding interactions. The G-QSAR models generated were found to possess training (r2=0.8074), cross-validation (q2=0.6521), and external validation (pred_r2=0.5892) which proved their statistical significance. Accordingly, the newly designed series of 2-phenazinamines viz., 3-chloro-4-aryl-1-(phenazin-7-yl) azetidin-2-ones (4a-4e) were subjected to we...
There has been a rapid surge in the research and exchange of ideas in various areas of chemistry ... more There has been a rapid surge in the research and exchange of ideas in various areas of chemistry such as organic, pharmaceutical, analytical, and medicinal chemistry. It is well recognized that heterocycles are vital components of many biochemical processes. Pharma industry comprises more than 75% of top selling drugs that are of heterocyclic origin. Among many diseases, cancer can be considered to be a dreaded disease that has overtaken the masses across the globe. Hence, there has been a need to develop drugs that are less toxic and do not provide resistance in the long run. Thus, this need-based development of anticancer drugs through the use of heterocycles has gained its pace since last two decades and there has been a gush among the researchers to apply various approaches in designing anticancer molecules. More specifically, research is being targeted on the utilization of molecular modeling techniques for developing new anticancer agents specifically targeting various cancer cell lines, specific enzymes and tissues. Some of the important and conclusive findings using this approach have been presented in this review.
The methanolic extract of Alysicarpus vaginalis was selected for fractionation due to its known r... more The methanolic extract of Alysicarpus vaginalis was selected for fractionation due to its known reported biological activity. The four fractions were separated and subjected for in vitro antimitotic and anti-proliferative assays along with anti-cancer activity on two human cancers cell lines (SK-MEL-2 and Hep-G2). The antimicrobial potential of fractions had been evaluated against bacteria and fungi. From all fractions, acetone and n-butanol fractions were effective against the cell lines. They show strong inhibitory action with mitotic index 6.2 and 8.4 mg/mL and IC50 values of anti-proliferative assay in between 19.7 to 14.2 mg/mL respectively, which was found to be comparable to the standard methothrexate 5.9 mg/mL and 13.2 mg/mL respectively. In antimicrobial activity, the zone of inhibition had been observed in the range of 12-27 mm and MIC value was found in the range of 0.2-0.1 mg/mL. The acetone fraction was found to be most active against fungi, and E. coli whereas chlorofo...
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