Kiran Bagri - Academia.edu (original) (raw)

Papers by Kiran Bagri

Research paper thumbnail of Computational Methods for the Design and Development of Glutaminyl Cyclase Inhibitors in Alzheimer’s Disease

Research paper thumbnail of Stability Indicating RP- HPLC Method for Simultaneous Estimation of Valsartan and Amlodipine in Capsule Formulation

International research journal of pharmacy, Sep 24, 2008

Research paper thumbnail of Hybrid descriptors–conjoint indices: a case study on imidazole-thiourea containing glutaminyl cyclase inhibitors for design of novel anti-Alzheimer’s candidates

Sar and Qsar in Environmental Research, May 4, 2023

Research paper thumbnail of A stability-indicating reverse phase high performance liquid chromatography method for the simultaneous determination of ramipril and valsartan in pharmaceutical dosage form

Research Journal of Pharmacy and Technology, Sep 28, 2008

Objective: The objective of the present work is to develop a simple, efficient, and reproducible ... more Objective: The objective of the present work is to develop a simple, efficient, and reproducible stability indicating reverse phase high-performance liquid chromatographic method for simultaneous determination labetalol and its degradation products in tablet dosage forms. Methods: The chromatographic separation of labetalol and its degradation products in tablets was carried out on Zorbax Eclipse Plus C-18 (100 × 4.6 mm, 3.5 µm) column using 0.1% trifluoroacetic acid (TFA) (v/v) in 1000 ml of water and 0.1% TFA (v/v) in 1000 ml of acetonitrile: Methanol (1:1) by linear gradient program. Flow rate was 1.0 mL min −1 with a column temperature of 35°C, and detection wavelength was carried out at 230 nm. Known impurity is well resolved from the main active drug within 14 minutes run time. Results: The forced degradation studies were performed on labetalol tablets under acidic, basic, oxidation, thermal, humidity, and photolytic conditions. No degradation products were observed from the forced degradation studies, and the known impurity is well resolved from the main active drug. The method was validated in terms of specificity, linearity, limit of detection (LOD), limit of quantitation (LOQ), accuracy, precision, and robustness as per the ICH guidelines. The method was found to be linear in the range of LOQ to 120% for all the known and unknown impurities. The LOD and LOQ values of known impurity were found between 0.3593 and 0.7187 µg mL −1 , and the percentage recovery values were in the range of 95.5-105.2% at different concentration levels. Relative standard deviation for precision and intermediate precision results were found to be <5%. The correlation coefficient found for all compounds was not <0.99. The results obtained from the validation experiments prove that the developed method is a stability indicating method. Conclusion: The developed method can be successfully applied for routine analysis, quality control analysis and also suitable for stability analysis of the simultaneous determination of labetalol and its degradation products in tablet dosage forms as per the regulatory requirements.

Research paper thumbnail of <i>In silico</i> exploration of the fingerprints triggering modulation of glutaminyl cyclase inhibition for the treatment of Alzheimer's disease using SMILES based attributes in Monte Carlo optimization

Alzheimer's disease is the most common neurodegenerative disorder and being a social burden A... more Alzheimer's disease is the most common neurodegenerative disorder and being a social burden Alzheimer's has become an economic liability on developing countries. With limited understanding regarding the cause of disease, it is commonly identified by extracellular deposit of amyloid β (Aβ) peptides as senile plaques. Pyroglutamated Aβ is identified from the brain of AD patients and constituted the majority of total Aβ present. The formation of Pyroglutamated Aβ could be hindered by the use of Glutaminyl cyclase inhibitors and could efficiently improve the symptoms of Alzheimer's. The literature revealed the competence of quantitative structure activity/property relationship studies in drug discovery. The present work explores the efficiency of Monte Carlo based QSAR modelling studies on a dataset of 125 Glutaminyl cyclase inhibitors with <i>pKi</i> taken as the endpoint for QSAR analysis. The dataset is divided into training, subtraining, calibration and valid...

Research paper thumbnail of Photoacoustic Spectroscopy for Depth Profiling

The Indian pharmacist, 2008

RefDoc Refdoc est un service / is powered by. ...

Research paper thumbnail of A stability-indicating reverse phase high performance liquid chromatography method for the simultaneous determination of ramipril and valsartan in pharmaceutical dosage form

Research Journal of Pharmacy and Technology, 2008

A reverse phase high performance liquid chromatography method for the simultaneous estimation of ... more A reverse phase high performance liquid chromatography method for the simultaneous estimation of Ramipril (RAM) and Valsartan (VAL) in marketed formulation was developed. The determination was carried out on a Kromasil C18 (250 x 4.6 mm, 5μm) column using a mobile phase of 0.05 M sodium perchlorate: acetonitrile: triethylamine (55: 45: 0.3% v/v, pH 3.0). The flow rate was 1.5 ml/min with detection at 211nm. The method was also applied for the determination of drugs in the presence of their degradation products. The retention time (RT) for ramipril was 5.03 min and for valsartan 9.07 min. Both the drugs showed linear response in the concentration range of 5–40μg/ml. The correlation co-efficient (‘r’ value) for RAM and VAL was 0.9933 and 0.9976 respectively. The results of analysis have been validated statistically and by recovery studies. The % recoveries obtained for RAM and VAL ranges from 99.26 to 101.00%.

Research paper thumbnail of Index of ideality of correlation and correlation contradiction index: a confluent perusal on acetylcholinesterase inhibitors

Molecular Simulation, 2020

Research paper thumbnail of The index of ideality of correlation: A statistical yardstick for better QSAR modeling of glucokinase activators

Structural Chemistry, 2019

Glucokinase is an enzyme which is responsible for the conversion of glucose to glucose-6-phosphat... more Glucokinase is an enzyme which is responsible for the conversion of glucose to glucose-6-phosphate through ATP-dependent phosphorylation and has a significant role in glycogen synthesis and hepatic glucose production. Allosteric activators of glucokinase could be an attractive approach for the treatment of T2DM (type 2 diabetes mellitus). Recently, an innovative standard "Index of Ideality of Correlation" has been introduced for the estimation of QSAR (quantitative structural activity relationship) model's potential. In the present work, QSAR models for activators of glucokinase have been developed with target function TF 1 and TF 2 using index of ideality of correlation (IIC). Along with this, prediction of calibration sets for different QSAR models generated for different splits is also categorized as correct and wrong. Moreover, dispersion in the different runs of same split is also explained. The values of criteria R 2 and IIC for best split prepared with target function TF 1 are 0.6554 and 0.7912 and that for TF 2 are 0.9531 and 0.9758, respectively. The models developed with index of ideality of correlation are better than the models generated without index of ideality of correlation. The IIC could be a better criteria option for predictability of QSAR model for glucokinase activators.

Research paper thumbnail of Simultaneous estimation of Ramipril and Valsartan in pharmaceutical dosage form

Simple spectrophotometric methods have been developed for simultaneous estimation of Ramipril (RA... more Simple spectrophotometric methods have been developed for simultaneous estimation of Ramipril (RAM) and Valsartan (VAL) in two component tablet formulation. The methods employed are Absorbance corrected for interference method and First order derivative spectroscopy method. For absorbance corrected for interference method the working wavelengths selected are 218 nm for RAM and 250 nm for VAL. Similarly for derivative spectroscopy method the working wavelength selected are 218 nm for RAM and 236 nm for VAL in 1:9 mixture of methanol and 0.1N HCl. For both the methods linearity was observed in the concentration range of 10-40 mg/ml for RAM and VAL. The recovery studies confirmed the accuracy of proposed method and the methods were validated as per ICH guidelines.

Research paper thumbnail of In silico exploration of the fingerprints triggering modulation of glutaminyl cyclase inhibition for the treatment of Alzheimer’s disease using SMILES based attributes in Monte Carlo optimization

Journal of Biomolecular Structure and Dynamics

Research paper thumbnail of Use of Graph Based Descriptors for Determination of Structural Features Causing Modulation of Fructose-1,6-Bisphosphatase

Drug Research

Fructose-1,6-bisphosphatase performs a significant function in regulating the blood glucose level... more Fructose-1,6-bisphosphatase performs a significant function in regulating the blood glucose level in type 2 diabetes by controlling the process gluconeogenesis. In this research work optimal descriptor (graph) based quantitative structural activity relationship studies of a set of 203 fructose-1,6-bisphosphatase has been performed with the help of Monte Carlo optimization. Distribution of compounds into different sets such as training set, invisible training set, calibration set and validation sets resulted in formation of splits. Statistical parameters obtained from quantitative structural activity relationship modeling were good for various designed splits. The statistical parameters such as R2 and Q2 for calibration and validation sets of best split developed were found to be 0.8338, 0.7908 & 0.7920 and 0.7036 respectively. Based on the results obtained for correlation weights, different structural attributes were described as promoters and demoters of the endpoint. Further these...

Research paper thumbnail of Computational Studies on Acetylcholinesterase Inhibitors: from Biochemistry to Chemistry

Mini-Reviews in Medicinal Chemistry

: Acetylcholinesterase inhibitors are the most promising therapeutics for Alzheimer’s disease tre... more : Acetylcholinesterase inhibitors are the most promising therapeutics for Alzheimer’s disease treatment as these prevent the loss of acetylcholine and slows the progression of disease. The drugs approved for management of Alzheimer’s disease by FDA are acetylcholinesterase inhibitors but are associated with side effects. Consistent and stringent efforts by the researchers with the help of computational methods has opened new ways of developing novel molecules with good acetylcholinesterase inhibitory activity. In this manuscript, we have reviewed the studies that identified the essential structural features of acetylcholinesterase inhibitors at molecular level as well as the techniques like molecular docking, molecular dynamics, quantitative structure activity relationship, virtual screening, pharmacophore modelling that were used in designing these inhibitors.

Research paper thumbnail of Computational Methods for the Design and Development of Glutaminyl Cyclase Inhibitors in Alzheimer’s Disease

Research paper thumbnail of Stability Indicating RP- HPLC Method for Simultaneous Estimation of Valsartan and Amlodipine in Capsule Formulation

International research journal of pharmacy, Sep 24, 2008

Research paper thumbnail of Hybrid descriptors–conjoint indices: a case study on imidazole-thiourea containing glutaminyl cyclase inhibitors for design of novel anti-Alzheimer’s candidates

Sar and Qsar in Environmental Research, May 4, 2023

Research paper thumbnail of A stability-indicating reverse phase high performance liquid chromatography method for the simultaneous determination of ramipril and valsartan in pharmaceutical dosage form

Research Journal of Pharmacy and Technology, Sep 28, 2008

Objective: The objective of the present work is to develop a simple, efficient, and reproducible ... more Objective: The objective of the present work is to develop a simple, efficient, and reproducible stability indicating reverse phase high-performance liquid chromatographic method for simultaneous determination labetalol and its degradation products in tablet dosage forms. Methods: The chromatographic separation of labetalol and its degradation products in tablets was carried out on Zorbax Eclipse Plus C-18 (100 × 4.6 mm, 3.5 µm) column using 0.1% trifluoroacetic acid (TFA) (v/v) in 1000 ml of water and 0.1% TFA (v/v) in 1000 ml of acetonitrile: Methanol (1:1) by linear gradient program. Flow rate was 1.0 mL min −1 with a column temperature of 35°C, and detection wavelength was carried out at 230 nm. Known impurity is well resolved from the main active drug within 14 minutes run time. Results: The forced degradation studies were performed on labetalol tablets under acidic, basic, oxidation, thermal, humidity, and photolytic conditions. No degradation products were observed from the forced degradation studies, and the known impurity is well resolved from the main active drug. The method was validated in terms of specificity, linearity, limit of detection (LOD), limit of quantitation (LOQ), accuracy, precision, and robustness as per the ICH guidelines. The method was found to be linear in the range of LOQ to 120% for all the known and unknown impurities. The LOD and LOQ values of known impurity were found between 0.3593 and 0.7187 µg mL −1 , and the percentage recovery values were in the range of 95.5-105.2% at different concentration levels. Relative standard deviation for precision and intermediate precision results were found to be <5%. The correlation coefficient found for all compounds was not <0.99. The results obtained from the validation experiments prove that the developed method is a stability indicating method. Conclusion: The developed method can be successfully applied for routine analysis, quality control analysis and also suitable for stability analysis of the simultaneous determination of labetalol and its degradation products in tablet dosage forms as per the regulatory requirements.

Research paper thumbnail of <i>In silico</i> exploration of the fingerprints triggering modulation of glutaminyl cyclase inhibition for the treatment of Alzheimer's disease using SMILES based attributes in Monte Carlo optimization

Alzheimer's disease is the most common neurodegenerative disorder and being a social burden A... more Alzheimer's disease is the most common neurodegenerative disorder and being a social burden Alzheimer's has become an economic liability on developing countries. With limited understanding regarding the cause of disease, it is commonly identified by extracellular deposit of amyloid β (Aβ) peptides as senile plaques. Pyroglutamated Aβ is identified from the brain of AD patients and constituted the majority of total Aβ present. The formation of Pyroglutamated Aβ could be hindered by the use of Glutaminyl cyclase inhibitors and could efficiently improve the symptoms of Alzheimer's. The literature revealed the competence of quantitative structure activity/property relationship studies in drug discovery. The present work explores the efficiency of Monte Carlo based QSAR modelling studies on a dataset of 125 Glutaminyl cyclase inhibitors with <i>pKi</i> taken as the endpoint for QSAR analysis. The dataset is divided into training, subtraining, calibration and valid...

Research paper thumbnail of Photoacoustic Spectroscopy for Depth Profiling

The Indian pharmacist, 2008

RefDoc Refdoc est un service / is powered by. ...

Research paper thumbnail of A stability-indicating reverse phase high performance liquid chromatography method for the simultaneous determination of ramipril and valsartan in pharmaceutical dosage form

Research Journal of Pharmacy and Technology, 2008

A reverse phase high performance liquid chromatography method for the simultaneous estimation of ... more A reverse phase high performance liquid chromatography method for the simultaneous estimation of Ramipril (RAM) and Valsartan (VAL) in marketed formulation was developed. The determination was carried out on a Kromasil C18 (250 x 4.6 mm, 5μm) column using a mobile phase of 0.05 M sodium perchlorate: acetonitrile: triethylamine (55: 45: 0.3% v/v, pH 3.0). The flow rate was 1.5 ml/min with detection at 211nm. The method was also applied for the determination of drugs in the presence of their degradation products. The retention time (RT) for ramipril was 5.03 min and for valsartan 9.07 min. Both the drugs showed linear response in the concentration range of 5–40μg/ml. The correlation co-efficient (‘r’ value) for RAM and VAL was 0.9933 and 0.9976 respectively. The results of analysis have been validated statistically and by recovery studies. The % recoveries obtained for RAM and VAL ranges from 99.26 to 101.00%.

Research paper thumbnail of Index of ideality of correlation and correlation contradiction index: a confluent perusal on acetylcholinesterase inhibitors

Molecular Simulation, 2020

Research paper thumbnail of The index of ideality of correlation: A statistical yardstick for better QSAR modeling of glucokinase activators

Structural Chemistry, 2019

Glucokinase is an enzyme which is responsible for the conversion of glucose to glucose-6-phosphat... more Glucokinase is an enzyme which is responsible for the conversion of glucose to glucose-6-phosphate through ATP-dependent phosphorylation and has a significant role in glycogen synthesis and hepatic glucose production. Allosteric activators of glucokinase could be an attractive approach for the treatment of T2DM (type 2 diabetes mellitus). Recently, an innovative standard "Index of Ideality of Correlation" has been introduced for the estimation of QSAR (quantitative structural activity relationship) model's potential. In the present work, QSAR models for activators of glucokinase have been developed with target function TF 1 and TF 2 using index of ideality of correlation (IIC). Along with this, prediction of calibration sets for different QSAR models generated for different splits is also categorized as correct and wrong. Moreover, dispersion in the different runs of same split is also explained. The values of criteria R 2 and IIC for best split prepared with target function TF 1 are 0.6554 and 0.7912 and that for TF 2 are 0.9531 and 0.9758, respectively. The models developed with index of ideality of correlation are better than the models generated without index of ideality of correlation. The IIC could be a better criteria option for predictability of QSAR model for glucokinase activators.

Research paper thumbnail of Simultaneous estimation of Ramipril and Valsartan in pharmaceutical dosage form

Simple spectrophotometric methods have been developed for simultaneous estimation of Ramipril (RA... more Simple spectrophotometric methods have been developed for simultaneous estimation of Ramipril (RAM) and Valsartan (VAL) in two component tablet formulation. The methods employed are Absorbance corrected for interference method and First order derivative spectroscopy method. For absorbance corrected for interference method the working wavelengths selected are 218 nm for RAM and 250 nm for VAL. Similarly for derivative spectroscopy method the working wavelength selected are 218 nm for RAM and 236 nm for VAL in 1:9 mixture of methanol and 0.1N HCl. For both the methods linearity was observed in the concentration range of 10-40 mg/ml for RAM and VAL. The recovery studies confirmed the accuracy of proposed method and the methods were validated as per ICH guidelines.

Research paper thumbnail of In silico exploration of the fingerprints triggering modulation of glutaminyl cyclase inhibition for the treatment of Alzheimer’s disease using SMILES based attributes in Monte Carlo optimization

Journal of Biomolecular Structure and Dynamics

Research paper thumbnail of Use of Graph Based Descriptors for Determination of Structural Features Causing Modulation of Fructose-1,6-Bisphosphatase

Drug Research

Fructose-1,6-bisphosphatase performs a significant function in regulating the blood glucose level... more Fructose-1,6-bisphosphatase performs a significant function in regulating the blood glucose level in type 2 diabetes by controlling the process gluconeogenesis. In this research work optimal descriptor (graph) based quantitative structural activity relationship studies of a set of 203 fructose-1,6-bisphosphatase has been performed with the help of Monte Carlo optimization. Distribution of compounds into different sets such as training set, invisible training set, calibration set and validation sets resulted in formation of splits. Statistical parameters obtained from quantitative structural activity relationship modeling were good for various designed splits. The statistical parameters such as R2 and Q2 for calibration and validation sets of best split developed were found to be 0.8338, 0.7908 & 0.7920 and 0.7036 respectively. Based on the results obtained for correlation weights, different structural attributes were described as promoters and demoters of the endpoint. Further these...

Research paper thumbnail of Computational Studies on Acetylcholinesterase Inhibitors: from Biochemistry to Chemistry

Mini-Reviews in Medicinal Chemistry

: Acetylcholinesterase inhibitors are the most promising therapeutics for Alzheimer’s disease tre... more : Acetylcholinesterase inhibitors are the most promising therapeutics for Alzheimer’s disease treatment as these prevent the loss of acetylcholine and slows the progression of disease. The drugs approved for management of Alzheimer’s disease by FDA are acetylcholinesterase inhibitors but are associated with side effects. Consistent and stringent efforts by the researchers with the help of computational methods has opened new ways of developing novel molecules with good acetylcholinesterase inhibitory activity. In this manuscript, we have reviewed the studies that identified the essential structural features of acetylcholinesterase inhibitors at molecular level as well as the techniques like molecular docking, molecular dynamics, quantitative structure activity relationship, virtual screening, pharmacophore modelling that were used in designing these inhibitors.