The Experts below are selected from a list of 234 Experts worldwide ranked by ideXlab platform
Vijay Kumar Prajapati - One of the best experts on this subject based on the ideXlab platform.
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Exploring dual inhibitory role of Febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation
2016Co-Authors: Rajan Kumar Pandey, Shubham Srivastava, Ruchi Malik, Aruna Narula, Manisha Naskar, Parmila Verma, Priyanka Shah, Vijay Kumar PrajapatiAbstract:Malaria is an endemic disease caused by the protozoan parasite Plasomodium falciparum. Febrifugine analogues are natural compound obtained from the traditional Chinese herbs have shown significant antimalarial and anticancerous efficacy in experimental model. Development of resistance against the existing antimalarial drug has alarmed the scientific innovators to find a potential antimalarial molecule which can be further used by endemic countries for the elimination of this disease. In this study, structure-based virtual screening and molecular dynamics (MD) base approaches were used to generate potential antimalarial compound against plasmepsin II and prolyl-tRNA synthetase of Plasmodium. Here, we have docked series of Febrifugine analogues (n = 11,395) against plasmepsin II in three different docking modes and then it was compared with previously reported target prolyl-tRNA synthetase. Extra precision docking resulted into 235 ligands having better docking score were subject for QikProp analysis. Better ligands (n = 39) obtained from QikProp analysis were subject for ADMET prediction and docking protocol validation through the estimation of receiver operator characteristics. In the later stage, 24 ligands obtained from ADMET study were subject for the estimation of binding energy through MM-GBSA and same were also docked against prolyl-tRNA synthetase to get compounds with dual inhibitor role. Finally, MD simulation and 2D fingerprint MACCS study of two best ligands have shown significant interaction with plasmepsin II and homology against known active ligand with noteworthy MACCS index, respectively. This study concludes that FA12 could be potential drug candidate to fight against Plasmodium falciparum parasites.
Rajan Kumar Pandey - One of the best experts on this subject based on the ideXlab platform.
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Exploring dual inhibitory role of Febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation
2016Co-Authors: Rajan Kumar Pandey, Shubham Srivastava, Ruchi Malik, Aruna Narula, Manisha Naskar, Parmila Verma, Priyanka Shah, Vijay Kumar PrajapatiAbstract:Malaria is an endemic disease caused by the protozoan parasite Plasomodium falciparum. Febrifugine analogues are natural compound obtained from the traditional Chinese herbs have shown significant antimalarial and anticancerous efficacy in experimental model. Development of resistance against the existing antimalarial drug has alarmed the scientific innovators to find a potential antimalarial molecule which can be further used by endemic countries for the elimination of this disease. In this study, structure-based virtual screening and molecular dynamics (MD) base approaches were used to generate potential antimalarial compound against plasmepsin II and prolyl-tRNA synthetase of Plasmodium. Here, we have docked series of Febrifugine analogues (n = 11,395) against plasmepsin II in three different docking modes and then it was compared with previously reported target prolyl-tRNA synthetase. Extra precision docking resulted into 235 ligands having better docking score were subject for QikProp analysis. Better ligands (n = 39) obtained from QikProp analysis were subject for ADMET prediction and docking protocol validation through the estimation of receiver operator characteristics. In the later stage, 24 ligands obtained from ADMET study were subject for the estimation of binding energy through MM-GBSA and same were also docked against prolyl-tRNA synthetase to get compounds with dual inhibitor role. Finally, MD simulation and 2D fingerprint MACCS study of two best ligands have shown significant interaction with plasmepsin II and homology against known active ligand with noteworthy MACCS index, respectively. This study concludes that FA12 could be potential drug candidate to fight against Plasmodium falciparum parasites.
Shubham Srivastava - One of the best experts on this subject based on the ideXlab platform.
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Exploring dual inhibitory role of Febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation
2016Co-Authors: Rajan Kumar Pandey, Shubham Srivastava, Ruchi Malik, Aruna Narula, Manisha Naskar, Parmila Verma, Priyanka Shah, Vijay Kumar PrajapatiAbstract:Malaria is an endemic disease caused by the protozoan parasite Plasomodium falciparum. Febrifugine analogues are natural compound obtained from the traditional Chinese herbs have shown significant antimalarial and anticancerous efficacy in experimental model. Development of resistance against the existing antimalarial drug has alarmed the scientific innovators to find a potential antimalarial molecule which can be further used by endemic countries for the elimination of this disease. In this study, structure-based virtual screening and molecular dynamics (MD) base approaches were used to generate potential antimalarial compound against plasmepsin II and prolyl-tRNA synthetase of Plasmodium. Here, we have docked series of Febrifugine analogues (n = 11,395) against plasmepsin II in three different docking modes and then it was compared with previously reported target prolyl-tRNA synthetase. Extra precision docking resulted into 235 ligands having better docking score were subject for QikProp analysis. Better ligands (n = 39) obtained from QikProp analysis were subject for ADMET prediction and docking protocol validation through the estimation of receiver operator characteristics. In the later stage, 24 ligands obtained from ADMET study were subject for the estimation of binding energy through MM-GBSA and same were also docked against prolyl-tRNA synthetase to get compounds with dual inhibitor role. Finally, MD simulation and 2D fingerprint MACCS study of two best ligands have shown significant interaction with plasmepsin II and homology against known active ligand with noteworthy MACCS index, respectively. This study concludes that FA12 could be potential drug candidate to fight against Plasmodium falciparum parasites.
Ruchi Malik - One of the best experts on this subject based on the ideXlab platform.
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Exploring dual inhibitory role of Febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation
2016Co-Authors: Rajan Kumar Pandey, Shubham Srivastava, Ruchi Malik, Aruna Narula, Manisha Naskar, Parmila Verma, Priyanka Shah, Vijay Kumar PrajapatiAbstract:Malaria is an endemic disease caused by the protozoan parasite Plasomodium falciparum. Febrifugine analogues are natural compound obtained from the traditional Chinese herbs have shown significant antimalarial and anticancerous efficacy in experimental model. Development of resistance against the existing antimalarial drug has alarmed the scientific innovators to find a potential antimalarial molecule which can be further used by endemic countries for the elimination of this disease. In this study, structure-based virtual screening and molecular dynamics (MD) base approaches were used to generate potential antimalarial compound against plasmepsin II and prolyl-tRNA synthetase of Plasmodium. Here, we have docked series of Febrifugine analogues (n = 11,395) against plasmepsin II in three different docking modes and then it was compared with previously reported target prolyl-tRNA synthetase. Extra precision docking resulted into 235 ligands having better docking score were subject for QikProp analysis. Better ligands (n = 39) obtained from QikProp analysis were subject for ADMET prediction and docking protocol validation through the estimation of receiver operator characteristics. In the later stage, 24 ligands obtained from ADMET study were subject for the estimation of binding energy through MM-GBSA and same were also docked against prolyl-tRNA synthetase to get compounds with dual inhibitor role. Finally, MD simulation and 2D fingerprint MACCS study of two best ligands have shown significant interaction with plasmepsin II and homology against known active ligand with noteworthy MACCS index, respectively. This study concludes that FA12 could be potential drug candidate to fight against Plasmodium falciparum parasites.
Shyam Sundar - One of the best experts on this subject based on the ideXlab platform.
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
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Febrifugine analogues as leishmania donovani trypanothione reductase inhibitors binding energy analysis assisted by molecular docking admet and molecular dynamics simulation
Journal of Biomolecular Structure & Dynamics, 2017Co-Authors: Rajan Kumar Pandey, Bajarang Vasant Kumbhar, Shubham Srivastava, Ruchi Malik, Shyam Sundar, Ambarish Kunwar, Vijay Kumar PrajapatiAbstract:Visceral leishmaniasis affects people from 70 countries worldwide, mostly from Indian, African and south American continent. The increasing resistance to antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent need to develop an antileishmanial drug with excellent efficacy and safety profile. In this study we have docked series of Febrifugine analogues (n = 8813) against trypanothione reductase in three sequential docking modes. Extra precision docking resulted into 108 ligands showing better docking score as compared to two reference ligand. Furthermore, 108 Febrifugine analogues and reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular mechanics, the generalized born model and solvent accessibility study to ensure the toxicity caused by compounds and binding-free energy, respectively. Two best ligands (FFG7 and FFG2) qualifying above screening parameters were further subjected to molecular dynamics simulation. Conducting these studies, here we confirmed...
