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Article ; Online: Computation screening of narcissoside a glycosyloxyflavone for potential novel coronavirus 2019 (COVID-19) inhibitor.

Dubey, Kushagra / Dubey, Raghvendra

2020 Volume 43, Issue 4, Page(s) 363–367

Abstract: Background: The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies.: Methods: The computation molecular docking screening was performed using ... ...

Abstract	Background: The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies. Methods: The computation molecular docking screening was performed using Molegro Virtual Docker software (MVD) with grid resolution of 30 Å. Protein of COVID 19 virus was taken from protein data bank. Results: The standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide) identified from the protein inhibitor complex 6W63 from protein data bank was docked with COVID 19 protein 6W63 which showed MolDock score of -156.913, rerank Sore -121.296 and H Bond -5.7369, while the flavanoid narcissoside had showed MolDock score -180.739, Rerank Sore -137.092 and H Bond -18.6771. The narcissoside showed potent inhibitory effect which is greater than standard X77. The result showed that narcissoside have high affinity towards 6W63 as it showed thirteen hydrogen bonds with nine amino acids (Arg 188, Glu 166, His 164, Cys 145 (2 bonds), Asn 14 (2 bonds), Cys 44 (2 bonds), His 41 (2 bonds), Gln 192, Thr 190) while Conclusion: From computation approach it was concluded that narcissoside is a potent inhibitor of viral COVID 19 protein 6W63. The narcissoside have high affinity and inhibition potential than standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide). The narcissoside predicted as more potent inhibitor which can be further optimize, pharmacologically and clinically evaluated for the treatment of novel coronavirus COVID-19.
MeSH term(s)	Betacoronavirus/drug effects ; COVID-19 ; Coronavirus Infections/drug therapy ; Flavones/chemistry ; Flavones/pharmacology ; Humans ; Molecular Docking Simulation/methods ; Pandemics ; Peptide Fragments/chemistry ; Peptide Fragments/pharmacology ; Pneumonia, Viral/drug therapy ; SARS-CoV-2
Chemical Substances	Flavones ; Peptide Fragments
Keywords	covid19
Language	English
Publishing date	2020-05-18
Publishing country	United States
Document type	Journal Article
ZDB-ID	2698541-X
ISSN	2320-2890 ; 2319-4170
ISSN (online)	2320-2890
ISSN	2319-4170
DOI	10.1016/j.bj.2020.05.002
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Molecular Docking Studies of Bioactive Nicotiflorin against 6W63 Novel Coronavirus 2019 (COVID-19).

Dubey, Raghvendra / Dubey, Kushagra

Combinatorial chemistry & high throughput screening

2020 Volume 24, Issue 6, Page(s) 874–878

Abstract: Background: COVID-19 which is known as the novel coronavirus was reported in December 2019 in Wuhan city, China and many people have been contaminated by environmental contamination and transmission from one human to another until now.: Objective: ... ...

Abstract	Background: COVID-19 which is known as the novel coronavirus was reported in December 2019 in Wuhan city, China and many people have been contaminated by environmental contamination and transmission from one human to another until now. Objective: The objective of the present work is to establish the inhibitory potential of nicotiflorin, a Kaempferol 3-O-rutinoside flavonoid, against the deadly coronavirus (COVID-19) 6W63 (main protease 3Clpro protein), using molecular docking approach. Methods: The Molegro Virtual Docker software (MVD) with a 30 Å grid resolution was used. The structure was drawn by Chem 3D software and energy minimization was done by the MM2 force field. The protein 6W63 was downloaded from the protein data bank. Molegro modeller was used for score calculations. Result: The molecular docking studies were carried out on nicotiflorin and standard inhibitor X77, where standard inhibitor was observed in a co-crystallized state with main protease 3Clpro protein 6W63. The MolDock score, Rerank Sore, and H Bond score of nicotiflorin and standard inhibitor X77 were observed as -173.058, -127.302, -21.9398 and -156.913,-121.296,-5.7369, respectively. Conclusion: Molecular docking studies have confirmed that the affinity of flavonoid nicotiflorin with the amino acids of the viral protein 6W63 was relatively more than the standard X77. For the effective treatment of novel coronavirus COVID-19, the effectiveness of the identified flavonoid nicotiflorin can further be evaluated for safety and efficacy parameters at both preclinical and clinical stages.
MeSH term(s)	Antiviral Agents/chemistry ; Antiviral Agents/metabolism ; Catalytic Domain ; Coronavirus 3C Proteases/antagonists & inhibitors ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; Flavonoids/chemistry ; Flavonoids/metabolism ; Molecular Docking Simulation ; Phenols/chemistry ; Phenols/metabolism
Chemical Substances	Antiviral Agents ; Flavonoids ; Phenols ; nicotiflorin ; 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28)
Keywords	covid19
Language	English
Publishing date	2020-10-24
Publishing country	United Arab Emirates
Document type	Journal Article
ZDB-ID	2064785-2
ISSN	1875-5402 ; 1386-2073
ISSN (online)	1875-5402
ISSN	1386-2073
DOI	10.2174/1386207323999200820162551
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Article ; Online: Computation screening of narcissoside a glycosyloxyflavone for potential novel coronavirus 2019 (COVID-19) inhibitor

Kushagra Dubey / Raghvendra Dubey

Biomedical Journal, Vol 43, Iss 4, Pp 363-

2020 Volume 367

Abstract: Background: The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies. Methods: The computation molecular docking screening was performed using Molegro ... ...

Abstract	Background: The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies. Methods: The computation molecular docking screening was performed using Molegro Virtual Docker software (MVD) with grid resolution of 30 Å. Protein of COVID 19 virus was taken from protein data bank. Results: The standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide) identified from the protein inhibitor complex 6W63 from protein data bank was docked with COVID 19 protein 6W63 which showed MolDock score of −156.913, rerank Sore −121.296 and H Bond −5.7369, while the flavanoid narcissoside had showed MolDock score −180.739, Rerank Sore −137.092 and H Bond −18.6771. The narcissoside showed potent inhibitory effect which is greater than standard X77. The result showed that narcissoside have high affinity towards 6W63 as it showed thirteen hydrogen bonds with nine amino acids (Arg 188, Glu 166, His 164, Cys 145 (2 bonds), Asn 14 (2 bonds), Cys 44 (2 bonds), His 41 (2 bonds), Gln 192, Thr 190) while X777 showed four hydrogen bonds with amino acids (Gly 143, Cys 145, Glu 166, Ser 144). Conclusion: From computation approach it was concluded that narcissoside is a potent inhibitor of viral COVID 19 protein 6W63. The narcissoside have high affinity and inhibition potential than standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide). The narcissoside predicted as more potent inhibitor which can be further optimize, pharmacologically and clinically evaluated for the treatment of novel coronavirus COVID-19.
Keywords	Molecular docking ; COVID-19 ; Flavonoid ; MVD ; X77 ; 6W63 ; Medicine (General) ; R5-920 ; Biology (General) ; QH301-705.5 ; covid19
Subject code	540
Language	English
Publishing date	2020-08-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Travesty of Life Elders Abuse an Inquiry of Physical and Psychological Abuse.

Bajpai, Naval / Kulshreshtha, Kushagra / Dubey, Prince / Sharma, Gunjan

Ageing international

2022 Volume 48, Issue 2, Page(s) 413–437

Abstract: Elder abuse is evil in human society. The present paper unveils this social issue from two major factors psychological and physical abuse. The study sensitizes the subject matter of study by examining the effects of demographic variables like gender and ... ...

Abstract	Elder abuse is evil in human society. The present paper unveils this social issue from two major factors psychological and physical abuse. The study sensitizes the subject matter of study by examining the effects of demographic variables like gender and age on elders. For achieving the purpose of the study the research is a design by exploring and validating the factors of measuring elder abuse through the mix method approach, exploratory factor analysis (EFA) and confirmatory factor analysis (CFA). To test the established hypotheses of the effects of the demographic variable on elders the two-way ANOVA was applied. The present study verdicts the development of a sound measurement scale with two influence factors. The separate and composite effect of aging and gender type on elder abuse was evidenced. These findings are crucial especially when the prevalence of elder abuse is higher during COVID-19. The limited novel understudied variable opens an avenue for further research in behavioral and demographic variables like marital status. The present study has practical insinuation for caring the elders in any human society like physical and psychological treatment of elders to avoid abusive situations. In addition, the study attempts to validate the novel issues like psychological and physical abuse of elders in the dimensions of demographic variables. Some rare studies in the Indian continent established the motivation of conducting the research on this dimension.
Language	English
Publishing date	2022-01-15
Publishing country	United States
Document type	Journal Article
ZDB-ID	632660-2
ISSN	0163-5158
ISSN	0163-5158
DOI	10.1007/s12126-021-09479-x
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Article ; Online: Computation screening of narcissoside a glycosyloxyflavone for potential novel coronavirus 2019 (COVID-19) inhibitor

Dubey, Kushagra / Dubey, Raghvendra

Biomedical Journal

2020 Volume 43, Issue 4, Page(s) 363–367

Keywords	General Medicine ; covid19
Language	English
Publisher	Elsevier BV
Publishing country	us
Document type	Article ; Online
ZDB-ID	2698541-X
ISSN	2320-2890 ; 2319-4170
ISSN (online)	2320-2890
ISSN	2319-4170
DOI	10.1016/j.bj.2020.05.002
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Exploration of Diosmin to Control Diabetes and Its Complications-an In Vitro and In Silico Approach.

Dubey, Kushagra / Dubey, Raghvendra / Gupta, Revathi / Gupta, Arun

Current computer-aided drug design

2020 Volume 17, Issue 2, Page(s) 307–313

Abstract: Background: Diosmin is a flavonoid obtained from the citrus fruits of the plants. Diosmin has blood lipid lowering activities, antioxidant activity, enhances venous tone and microcirculation, protects capillaries, mainly by reducing systemic oxidative ... ...

Abstract	Background: Diosmin is a flavonoid obtained from the citrus fruits of the plants. Diosmin has blood lipid lowering activities, antioxidant activity, enhances venous tone and microcirculation, protects capillaries, mainly by reducing systemic oxidative stress. Objective: The present study demonstrates the potential of Diosmin against the enzymes aldose reductase, α-glucosidase, and α-amylase involved in diabetes and its complications by in vitro evaluation and reverse molecular docking studies. Methods: The assay of aldose reductase was performed by using NADPH as starting material and DL-Glyceraldehyde as a substrate. DNS method was used for alpha amylase inhibition and in alpha glucosidase inhibitory activity p-nitrophenyl glucopyranoside (pNPG) was used as substrate. The reverse molecular docking studies was performed by using Molegro software (MVD) with grid resolution of 30 Å. Results: Diosmin shows potent inhibitory effect against aldose reductase (IC50:333.88±0.04 μg/mL), α-glucosidase (IC50:410.3±0.01 μg/mL) and α-amylase (IC50: 404.22±0.02 μg/mL) respectively. The standard drugs shows moderate inhibitory activity for enzymes. The MolDock Score of Diosmin was -224.127 against aldose reductase, -168.17 against α-glucosidase and - 176.013 against α-amylase respectively, which was much higher than standard drugs. Conclusion: From the result it was concluded that diosmin was a potentially inhibitor of aldose reductase, alpha amylase and alpha glucosidase enzymes then the standard drugs and it will be helpful in the management of diabetes and its complications. This will also be benevolent to decrease the socio economical burden on the middle class family of the society.
MeSH term(s)	Aldehyde Reductase/antagonists & inhibitors ; Animals ; Computer Simulation ; Diabetes Complications/drug therapy ; Diabetes Complications/enzymology ; Diabetes Mellitus/drug therapy ; Diabetes Mellitus/enzymology ; Diosmin ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Enzyme Inhibitors/therapeutic use ; Glycoside Hydrolase Inhibitors/chemistry ; Glycoside Hydrolase Inhibitors/pharmacology ; Glycoside Hydrolase Inhibitors/therapeutic use ; Goats ; Hypoglycemic Agents/chemistry ; Hypoglycemic Agents/pharmacology ; Hypoglycemic Agents/therapeutic use ; Molecular Docking Simulation/methods ; alpha-Amylases/antagonists & inhibitors ; alpha-Glucosidases
Chemical Substances	Enzyme Inhibitors ; Glycoside Hydrolase Inhibitors ; Hypoglycemic Agents ; Diosmin (7QM776WJ5N) ; Aldehyde Reductase (EC 1.1.1.21) ; alpha-Amylases (EC 3.2.1.1) ; alpha-Glucosidases (EC 3.2.1.20)
Language	English
Publishing date	2020-03-23
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	1875-6697
ISSN (online)	1875-6697
DOI	10.2174/1573409916666200324135734
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Molecular Docking Studies of Bioactive Nicotiflorin against 6W63 Novel Coronavirus 2019 (COVID-19)

Dubey, Raghvendra / Dubey, Kushagra

Abstract: BACKGROUND: COVID-19 which is known as the novel coronavirus was reported in December 2019 in Wuhan city, China and many of the patients have been contaminated by environmental contamination and transmission from one human to another. OBJECTIVE: The ... ...

Abstract	BACKGROUND: COVID-19 which is known as the novel coronavirus was reported in December 2019 in Wuhan city, China and many of the patients have been contaminated by environmental contamination and transmission from one human to another. OBJECTIVE: The objective of work is to establish the inhibitory potential of nicotiflorin, a Kaempferol 3-O-rutinoside flavonoid, against the deadly coronavirus (COVID-19) 6W63 (main protease 3Clpro protein) , using molecular docking approach. METHOD: The Molegro Virtual Docker software (MVD) with a 30 Å grid resolution was used. The structure was drawn by Chem 3D software and energy minimization was done by the MM2 force field. The protein 6W63 was downloaded from the protein data bank. Molegro modeller was used for score calculations. RESULT: The molecular docking studies were carried out on nicotiflorin and standard inhibitor X77, where standard inhibitor was observed in a co-crystallized state with main protease 3Clpro protein 6W63. The MolDock score, Rerank Sore and H Bond score of nicotiflorin and standard inhibitor X77 was observed as -173.058, -127.302, -21.9398 and -156.913,- 121.296,-5.7369, respectively. CONCLUSION: Molecular docking studies have confirmed that the affinity of flavonoid nicotiflorin with the amino acids of the viral protein 6W63 was relatively more than the standard X77. For the effective treatment of novel coronavirus COVID-19, the effectiveness of the identified flavonoid nicotiflorin can further be evaluated for safety and efficacy parameters at both preclinical and clinical stages.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #895209
Database	COVID19

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Article: Computation screening of narcissoside a glycosyloxyflavone for potential novel coronavirus 2019 (COVID-19) inhibitor

Dubey, Kushagra / Dubey, Raghvendra

Biomed J

Abstract: Background: The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies. Methods: The computation molecular docking screening was performed using Molegro ... ...

Abstract	Background: The present study demonstrates the potential of flavanoid narcissoside against the novel corona virus (COVID-19) complications using molecular docking studies. Methods: The computation molecular docking screening was performed using Molegro Virtual Docker software (MVD) with grid resolution of 30 Å. Protein of COVID 19 virus was taken from protein data bank. Results: The standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide) identified from the protein inhibitor complex 6W63 from protein data bank was docked with COVID 19 protein 6W63 which showed MolDock score of -156.913, rerank Sore -121.296 and H Bond -5.7369, while the flavanoid narcissoside had showed MolDock score -180.739, Rerank Sore -137.092 and H Bond -18.6771. The narcissoside showed potent inhibitory effect which is greater than standard X77. The result showed that narcissoside have high affinity towards 6W63 as it showed thirteen hydrogen bonds with nine amino acids (Arg 188, Glu 166, His 164, Cys 145 (2 bonds), Asn 14 (2 bonds), Cys 44 (2 bonds), His 41 (2 bonds), Gln 192, Thr 190) while X777 showed four hydrogen bonds with amino acids (Gly 143, Cys 145, Glu 166, Ser 144). Conclusion: From computation approach it was concluded that narcissoside is a potent inhibitor of viral COVID 19 protein 6W63. The narcissoside have high affinity and inhibition potential than standard inhibitor X77 (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide). The narcissoside predicted as more potent inhibitor which can be further optimize, pharmacologically and clinically evaluated for the treatment of novel coronavirus COVID-19.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #306211
Database	COVID19

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Article ; Online: Molecular Docking Studies of Bioactive Nicotiflorin against 6W63 Novel Coronavirus 2019 (COVID-19)

Dubey, Raghvendra / Dubey, Kushagra

Combinatorial Chemistry & High Throughput Screening

2020 Volume 23

Abstract: Background: COVID-19 which is known as the novel coronavirus was reported in December 2019 in Wuhan city, China and many of the patients have been contaminated by environmental contamination and transmission from one human to another. Objective: The ... ...

Abstract	Background: COVID-19 which is known as the novel coronavirus was reported in December 2019 in Wuhan city, China and many of the patients have been contaminated by environmental contamination and transmission from one human to another. Objective: The objective of work is to establish the inhibitory potential of nicotiflorin, a Kaempferol 3-O-rutinoside flavonoid, against the deadly coronavirus (COVID-19) 6W63 (main protease 3Clpro protein) , using molecular docking approach. Method: The Molegro Virtual Docker software (MVD) with a 30 Å grid resolution was used. The structure was drawn by Chem 3D software and energy minimization was done by the MM2 force field. The protein 6W63 was downloaded from the protein data bank. Molegro modeller was used for score calculations. Result: The molecular docking studies were carried out on nicotiflorin and standard inhibitor X77, where standard inhibitor was observed in a co-crystallized state with main protease 3Clpro protein 6W63. The MolDock score, Rerank Sore and H Bond score of nicotiflorin and standard inhibitor X77 was observed as -173.058, -127.302, -21.9398 and -156.913,- 121.296,-5.7369, respectively. Conclusion: Molecular docking studies have confirmed that the affinity of flavonoid nicotiflorin with the amino acids of the viral protein 6W63 was relatively more than the standard X77. For the effective treatment of novel coronavirus COVID-19, the effectiveness of the identified flavonoid nicotiflorin can further be evaluated for safety and efficacy parameters at both preclinical and clinical stages.
Keywords	Organic Chemistry ; Drug Discovery ; General Medicine ; Computer Science Applications ; covid19
Language	English
Publisher	Bentham Science Publishers Ltd.
Publishing country	nl
Document type	Article ; Online
ZDB-ID	2064785-2
ISSN	1875-5402 ; 1386-2073
ISSN (online)	1875-5402
ISSN	1386-2073
DOI	10.2174/1386207323999200820162551
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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