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Article ; Online: Identification of phytocompounds as potent inhibitors of sodium/glucose cotransporter-2 leading to diabetes treatment.

Swargiary, Ananta / Daimari, Manita / Swargiary, Arup / Biswas, Arup / Brahma, Dulur / Singha, Hiloljyoti

Journal of biomolecular structure & dynamics

2024 , Page(s) 1–14

Abstract: Type-II diabetes, a major metabolic disorder has threatened the very existence of a healthy life since long ago. Commercially available antidiabetic drugs are known for several adverse effects. The present study attempted to identify potential ... ...

Abstract	Type-II diabetes, a major metabolic disorder has threatened the very existence of a healthy life since long ago. Commercially available antidiabetic drugs are known for several adverse effects. The present study attempted to identify potential phytocompounds as inhibitors of sodium/glucose cotransporter-2 (SGLT2), a major protein that helps in glucose re-absorption from renal tubules. A total of 28 phytocompounds were collected based on the literature survey. 3D co-ordinates of phytocompounds were collected from PubChem database. Molecular docking was carried out with SGLT2 protein and the best 3 docking complexes were subjected to molecular dynamics simulation for 100 ns. Free energy changes were also analyzed using MM/PBSA analysis. Phytocompounds were also analyzed for their drug-likeness and ADMET properties. Docking study observed a strong binding affinity of phytocompounds (> -7.0 kcal/mol). More than 10 phytocompounds showed better binding affinity compared to reference drugs. Further analysis of three best docking complexes when analyzed by MD simulation showed better stability and compactness of the complexes compared to reference drug, empagliflozin. MM/PBSA analysis also revealed that van der Waals force and electrostatic energy are the major binding energy involved in the complex formation. Like docking energy, free energy analysis also observed stronger binding energies (ΔGGAS) in SGLT2-phytocompound complexes compared to empagliflozin complex. All the phytocompounds showed drug-likeness and considerable ADMET properties. The study, therefore, suggests that Trifolirhizin-6'-monoacetate, Aspalathin, and Quercetin-3-glucoside could be a possible inhibitor of SGLT2 protein. However, further studies need to be carried out to reveal the exact mode of activity.Communicated by Ramaswamy H. Sarma.
Language	English
Publishing date	2024-02-20
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2024.2319674
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Article ; Online: Phenolic compounds as α-glucosidase inhibitors: a docking and molecular dynamics simulation study.

Swargiary, Ananta / Roy, Mritunjoy Kumar / Mahmud, Shafi

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 9, Page(s) 3862–3871

Abstract: Phenolic compounds possess significant biological activity. Several pieces of research emphasize the medicinal importance of phenolic compounds, including diabetes. The present study investigated the α-glucosidase inhibitory activity of phenolic ... ...

Abstract	Phenolic compounds possess significant biological activity. Several pieces of research emphasize the medicinal importance of phenolic compounds, including diabetes. The present study investigated the α-glucosidase inhibitory activity of phenolic compounds reported from several plants. The phenolic compounds reported in different literature were collected. Molecular docking was carried out using AutoDock Vina. Various physicochemical properties such as size, LogP, molecular complexity, hydrogen bonding properties of phenolic compounds were correlated with the binding affinities. Furthermore, MD simulation was carried out to study the structural stability of the docking complexes. A total of 155 phenolic compounds were reported from different plants. Amentoflavone showed the strongest binding affinity with α-glucosidase, much more potent than reference acarbose. The binding energy showed a good correlation with the molecular complexity, hydrogen bond donor and acceptor property and heavy atom counts of the compounds. The polarity of the surface area also showed a positive correlation with the binding affinity of the compounds. The best docking phenolic compound, amentoflavone, showed stable binding affinity and conformation during the simulation period compared to apoprotein and acarbose-docking complex. The top ten phenolic compounds, including amentoflavone, showed considerable drug-likeness properties with fewer toxicity effects. The study suggests that the amentoflavone could be a potential therapeutic drug as an α-glucosidase inhibitor and help control postprandial hyperglycemia.Communicated by Ramaswamy H. Sarma.
MeSH term(s)	Glycoside Hydrolase Inhibitors/pharmacology ; Glycoside Hydrolase Inhibitors/chemistry ; Acarbose/pharmacology ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; alpha-Glucosidases/chemistry ; Phenols/pharmacology
Chemical Substances	Glycoside Hydrolase Inhibitors ; Acarbose (T58MSI464G) ; alpha-Glucosidases (EC 3.2.1.20) ; Phenols
Language	English
Publishing date	2022-04-01
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2058092
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Article: In vitro study of the antioxidant, antiproliferative, and anthelmintic properties of some medicinal plants of Kokrajhar district, India.

Swargiary, Ananta / Roy, Mritunjoy Kumar / Verma, Akalesh Kumar

Journal of parasitic diseases : official organ of the Indian Society for Parasitology

2021 Volume 45, Issue 4, Page(s) 1123–1134

Abstract: ... Alstonia ... ...

Abstract	Alstonia scholaris
Language	English
Publishing date	2021-06-15
Publishing country	India
Document type	Journal Article
ZDB-ID	2548456-4
ISSN	0975-0703 ; 0971-7196
ISSN (online)	0975-0703
ISSN	0971-7196
DOI	10.1007/s12639-021-01410-0
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Article ; Online: Identification of Major Compounds and α-Amylase and α-Glucosidase Inhibitory Activity of Rhizome of Musa balbisiana Colla: An in-vitro and in-silico Study.

Swargiary, Ananta / Daimari, Manita

Combinatorial chemistry & high throughput screening

2020 Volume 25, Issue 1, Page(s) 139–148

Abstract: Background: α-Amylase and α-glucosidase inhibitors are widely used to suppress postprandial glycemia in the treatment of type-2 diabetes.: Objectives: To evaluate the metallic content, phytocompounds, and α-amylase and α-glucosidase inhibitory ... ...

Abstract	Background: α-Amylase and α-glucosidase inhibitors are widely used to suppress postprandial glycemia in the treatment of type-2 diabetes. Objectives: To evaluate the metallic content, phytocompounds, and α-amylase and α-glucosidase inhibitory activity of Musa balbisiana rhizome using in-vitro and in-silico methods. Materials and methods: Heavy metal content was detected by AAS following standard protocol. Major phytochemicals of the plant were analyzed by GC-MS technique. Enzyme inhibition study was carried out by UV/VIS spectrophotometric methods. The drug-likeness and bio-availability properties of major compounds were carried out using computer-aided tools - SwissADME and ADMElab. Docking and visualization were performed in AutoDock vina and Discovery studio tools. Results: The study found that the fruits of M. balbisiana contain a negligible amount of toxic elements. GC-MS analysis showed five major compounds from the rhizome of M. balbisiana. Invitro enzyme assays revealed strong α-amylase and α-glucosidase inhibitory properties of the plant. All five compounds were predicted to have a drug-likeness property with high cell membrane permeability and bio-availability. The compounds were also predicted to have low to moderate toxicity properties. The Docking study showed strong binding affinities of plant compounds with α-amylase and α-glucosidase. Out of five compounds, C5 showed the best binding affinity with active pockets of α-amylase and α-glucosidase. Conclusion: The in-vitro and in-silico study suggests the antihyperglycemic property of the rhizome of Musa balbisiana and a possible candidate for the therapeutic antidiabetic agent(s).
MeSH term(s)	Glycoside Hydrolase Inhibitors/chemistry ; Glycoside Hydrolase Inhibitors/pharmacology ; Hypoglycemic Agents/chemistry ; Hypoglycemic Agents/pharmacology ; Molecular Docking Simulation ; Musa/chemistry ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Rhizome/chemistry ; alpha-Amylases/antagonists & inhibitors ; alpha-Glucosidases/metabolism
Chemical Substances	Glycoside Hydrolase Inhibitors ; Hypoglycemic Agents ; Plant Extracts ; alpha-Amylases (EC 3.2.1.1) ; alpha-Glucosidases (EC 3.2.1.20)
Language	English
Publishing date	2020-11-25
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	10.2174/1386207323666201124144332
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Article ; Online: Identification of bioactive compounds by GC-MS and α-amylase and α-glucosidase inhibitory activity of Rauvolfia tetraphylla L. and Oroxylum indicum (L.) Kurz

Ananta Swargiary / Manita Daimari

Clinical Phytoscience, Vol 6, Iss 1, Pp 1-

an in vitro and in silico approach

2020 Volume 11

Abstract: Abstract Background The practice of ethnomedicine remains to be the primary source of healthcare in many parts of the world, especially among the tribal communities. However, there is a lack of scientific outlook and investigation to authenticate and ... ...

Abstract	Abstract Background The practice of ethnomedicine remains to be the primary source of healthcare in many parts of the world, especially among the tribal communities. However, there is a lack of scientific outlook and investigation to authenticate and validate their medicinal values. Objective The present study investigated the trace and heavy metal content, bioactive compounds, α-amylase, and α-glucosidase inhibitory activity of Rauvolfia tetraphylla and Oroxylum indicum using in vitro and in silico methods. Methods Trace and heavy metal content of Rauvolfia tetraphylla and Oroxylum indicum were detected using Atomic Absorption Spectroscopy. Bioactive compounds were analyzed and identified by the GC-MS technique. α-Amylase and α-glucosidase inhibitory activity of the plants were studied using the spectrophotometric method using UV/VIS-Spectrophotometer. In silico molecular docking was carried out in AutoDock vina and the structures visualized using PyMol and Biovia Discovery Studio software. Statistical and graphical representations were performed using Excel and OriginPro. Results The trace and heavy metallic content such as Zn, Ni, Pb, Cr, Cu, and Mn were reported from both the plant. No Cd was detected in both the plants. GC-MS analysis revealed four major compounds in R. tetraphylla and seven in O. indicum. Biochemical studies showed that the leaf extract of O. indicum posses the strongest α-amylase and α-glucosidase inhibitory activity. R. tetraphylla showed weaker enzyme inhibition. Molecular docking study revealed that three compounds from O. indicum (O2, O3, and O6) and two from R. tetraphylla (R1 and R2) showed strong binding affinity to α-amylase and α-glucosidase. However, leaf extract of O. indicum showed better binding affinity with the enzymes compared to R. tetraphylla. Conclusion Inhibition of α-amylase and α-glucosidase in an important strategy of diabetes control. The present study revealed the in vitro α-amylase and α-glucosidase inhibitory activity of Rauvolfia tetraphylla and Oroxylum indicum. In conclusion, the study identified that the leaf extract of O. indicum as a potential inhibitor of glucose metabolizing enzymes and could be a source of antidiabetic agents.
Keywords	α-Amylase ; α-Glucosidase ; Rauvolfia tetraphylla ; Oroxylum indicum ; GC-MS ; Docking ; Medicine ; R ; Homeopathy ; RX1-681
Subject code	540
Language	English
Publishing date	2020-11-01T00:00:00Z
Publisher	SpringerOpen
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Persicaria strigosa (R.Br.) Nakai: a natural anthelmintic?

Swargiary, Ananta / Roy, Mritunjoy Kumar / Boro, Harmonjit

Parasitology research

2021 Volume 120, Issue 9, Page(s) 3215–3227

Abstract: Persicaria strigosa (R.Br.) Nakai. (Family Polygonaceae) is an important plant of Assam, having several ethnobotanical uses. Tribal communities consume leaf extracts to cure helminth infection. The present study investigated the antioxidant, ... ...

Abstract	Persicaria strigosa (R.Br.) Nakai. (Family Polygonaceae) is an important plant of Assam, having several ethnobotanical uses. Tribal communities consume leaf extracts to cure helminth infection. The present study investigated the antioxidant, phytochemicals, and anthelmintic activity of P. strigosa. Total phenolic and flavonoid contents were estimated following standard methods. Antioxidant properties were analyzed by TAC, FRAP, DPPH, ABTS, and TBARS assays. Anthelmintic activity of plant was investigated in Paramphistomum sp. treated with 5 mg/mL, and paralysis and death times were recorded. The most potent solvent extract was performed GC-MS analysis to identify the phytocompounds. Plant extract-treated parasites were further analyzed for biochemical changes. Additionally, molecular docking was performed to study the binding affinities between phytocompounds and enzymes. P. strigosa showed rich phenolics, flavonoids, and antioxidant properties. Ethyl acetate and methanolic extracts showed more powerful antioxidant properties than other extracts. In vitro anthelmintic study found ethyl acetate and diethyl ether the most active extracts. Treated parasites showed a significant decrease in enzyme activity. The highest inhibition was observed in AchE, followed by MDH, LDH, ALP, and ACP. GC-MS study identified 12 probable compounds from the ethyl acetate extract of P. strigosa. Molecular docking showed the strongest binding affinity between the phytocompounds and AchE enzyme (- 7.6 kcal/mol). Overall, compounds C6, C7, and C12 showed better binding affinity compared to other compounds. The in vitro helminth bioassays and biochemical analysis suggest Persicaria strigosa a possible anthelmintic agent. However, isolation and characterization of bioactive compound(s) may promise new drug candidates for helminth infections.
MeSH term(s)	Animals ; Anthelmintics/pharmacology ; Antioxidants/pharmacology ; Helminths/drug effects ; Molecular Docking Simulation ; Phytochemicals/pharmacology ; Plant Extracts/pharmacology ; Polygonaceae/chemistry
Chemical Substances	Anthelmintics ; Antioxidants ; Phytochemicals ; Plant Extracts
Language	English
Publishing date	2021-08-02
Publishing country	Germany
Document type	Journal Article
ZDB-ID	284966-5
ISSN	1432-1955 ; 0932-0113 ; 0044-3255
ISSN (online)	1432-1955
ISSN	0932-0113 ; 0044-3255
DOI	10.1007/s00436-021-07249-x
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Article: In vitro study of the antioxidant, antiproliferative, and anthelmintic properties of some medicinal plants of Kokrajhar district, India

Swargiary, Ananta / Roy, Mritunjoy Kumar / Verma, Akalesh Kumar

Journal of parasitic diseases. 2021 Dec., v. 45, no. 4

2021

Abstract: Alstonia scholaris, Cardiospermum halicacabum, Hydrocotyle sibthorpioides, and Hypericum japonicum are important folk medicinal plants used by tribal communities of Bodoland region of Assam to treat helminth infections. Because of their ethnomedicinal ... ...

Abstract	Alstonia scholaris, Cardiospermum halicacabum, Hydrocotyle sibthorpioides, and Hypericum japonicum are important folk medicinal plants used by tribal communities of Bodoland region of Assam to treat helminth infections. Because of their ethnomedicinal values, the present study was designed to investigate the antioxidant, antiproliferative, and anthelmintic activities of the plants. The antioxidant activity was measured by total antioxidant capacity, total phenolics (TPC), total flavonoid (TFC), FRAP, DPPH, ABTS, and TBARS assay. Antiproliferative and apoptosis-inducing activities of plants were conducted in Dalton’s lymphoma (DL) cells. Cells were treated for 24 h with different doses (25–200 mg/mL) of plant extracts. Anthelmintic study was conducted by treating the Paramphistomum sp. at different doses of plant extracts. Phytochemical and antioxidant studies showed rich TPC, TFC, and free radical scavenging activity in H. japonicum and H. sibthorpioides. Both the antiproliferative and anthelmintic bioassays showed a dose-dependent efficacy in all plants. H. japonicum showed the strongest anthelmintic activity (LC₅₀ 0.21 mg/mL) followed by H. sibthorpioides (5.36 mg/mL), C. halicacabum (13.40 mg/mL), and A. scholaris (18.40 mg/mL). Evidently, H. sibthorpioides showed the strongest antiproliferative and apoptosis-inducing activities among all the plants. The study observed a positive correlation between the antioxidant properties and antiproliferative and anthelmintic activities of the plants. We, therefore, conclude that the phytocompounds present in the crude extracts along with antioxidant molecules may have combined effects contributing to the antiproliferative and anthelmintic activities of the plants.
Keywords	Alstonia scholaris ; Cardiospermum halicacabum ; Hydrocotyle ; Hypericum ; Paramphistomum ; anthelmintics ; antioxidant activity ; dose response ; flavonoids ; free radicals ; helminths ; lymphoma ; India
Language	English
Dates of publication	2021-12
Size	p. 1123-1134.
Publishing place	Springer India
Document type	Article
ZDB-ID	2548456-4
ISSN	0975-0703 ; 0971-7196
ISSN (online)	0975-0703
ISSN	0971-7196
DOI	10.1007/s12639-021-01410-0
Database	NAL-Catalogue (AGRICOLA)

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Article: Persicaria strigosa (R.Br.) Nakai: a natural anthelmintic?

Swargiary, Ananta / Roy, Mritunjoy Kumar / Boro, Harmonjit

Parasitology research. 2021 Sept., v. 120, no. 9

2021

Abstract	Persicaria strigosa (R.Br.) Nakai. (Family Polygonaceae) is an important plant of Assam, having several ethnobotanical uses. Tribal communities consume leaf extracts to cure helminth infection. The present study investigated the antioxidant, phytochemicals, and anthelmintic activity of P. strigosa. Total phenolic and flavonoid contents were estimated following standard methods. Antioxidant properties were analyzed by TAC, FRAP, DPPH, ABTS, and TBARS assays. Anthelmintic activity of plant was investigated in Paramphistomum sp. treated with 5 mg/mL, and paralysis and death times were recorded. The most potent solvent extract was performed GC–MS analysis to identify the phytocompounds. Plant extract-treated parasites were further analyzed for biochemical changes. Additionally, molecular docking was performed to study the binding affinities between phytocompounds and enzymes. P. strigosa showed rich phenolics, flavonoids, and antioxidant properties. Ethyl acetate and methanolic extracts showed more powerful antioxidant properties than other extracts. In vitro anthelmintic study found ethyl acetate and diethyl ether the most active extracts. Treated parasites showed a significant decrease in enzyme activity. The highest inhibition was observed in AchE, followed by MDH, LDH, ALP, and ACP. GC–MS study identified 12 probable compounds from the ethyl acetate extract of P. strigosa. Molecular docking showed the strongest binding affinity between the phytocompounds and AchE enzyme (− 7.6 kcal/mol). Overall, compounds C6, C7, and C12 showed better binding affinity compared to other compounds. The in vitro helminth bioassays and biochemical analysis suggest Persicaria strigosa a possible anthelmintic agent. However, isolation and characterization of bioactive compound(s) may promise new drug candidates for helminth infections.
Keywords	Paramphistomum ; Persicaria ; anthelmintics ; antioxidants ; bioactive compounds ; death ; enzyme activity ; ethnobotany ; ethyl acetate ; ethyl ether ; flavonoids ; helminthiasis ; helminths ; leaves ; paralysis ; parasitology ; research ; solvents ; India
Language	English
Dates of publication	2021-09
Size	p. 3215-3227.
Publishing place	Springer Berlin Heidelberg
Document type	Article
ZDB-ID	284966-5
ISSN	1432-1955 ; 0932-0113 ; 0044-3255
ISSN (online)	1432-1955
ISSN	0932-0113 ; 0044-3255
DOI	10.1007/s00436-021-07249-x
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Antiproliferative and apoptosis-inducing properties of selected medicinal plants of Assam, India

Mritunjoy Kumar Roy / Ananta Swargiary / Akalesh Kumar Verma

Archives of Medicine and Health Sciences, Vol 9, Iss 2, Pp 236-

2021 Volume 243

Abstract: Background and Aim: Ethnomedicine is a common practice of disease treatment among tribal communities of India. The present study investigated the antiproliferative and apoptosis-inducing activities of seven medicinal plants traditionally used by the Bodo ...

Abstract	Background and Aim: Ethnomedicine is a common practice of disease treatment among tribal communities of India. The present study investigated the antiproliferative and apoptosis-inducing activities of seven medicinal plants traditionally used by the Bodo tribe of Assam. Materials and Methods: The phytochemical and antioxidant activities of plants were investigated following standard protocols. Antiproliferative and apoptosis-inducing activities were evaluated in Dalton's lymphoma (DL) cells. Plant extract-treated cells were stained with acridine orange/ethidium bromide solutions to see the antiproliferative and apoptosis-inducing properties of plants. Results: The study showed high phenolic and flavonoid contents in all the plants. Phlogacanthus tubiflorus displayed the strongest antioxidant activity. Plant extracts showed concentration-dependent antiproliferative activity. Hydrocotyle sibthorpioides showed the strongest antiproliferative and apoptosis-inducing activities. DL cells treated with plant extracts displayed apoptotic features. Furthermore, docking study revealed 2-methyl-5-(1-adamantyl) pentan the best binding affinity with anti-apoptotic proteins. Conclusion: The present study revealed potential antiproliferative and apoptosis-inducing properties in H. sibthorpioides. However, further study needs to be carried out to investigate bioactive compounds responsible for their pharmacological properties.
Keywords	anticancer ; antioxidant ; docking ; kokrajhar ; medicinal plants ; Medicine ; R
Subject code	580
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	Wolters Kluwer Medknow Publications
Document type	Article ; Online
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Article ; Online: Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19.

Swargiary, Ananta / Mahmud, Shafi / Saleh, Md Abu

Journal of biomolecular structure & dynamics

2020 Volume 40, Issue 5, Page(s) 2067–2081

Abstract: COVID-19 and its causative organism SARS-CoV2 that emerged from Wuhan city, China have paralyzed the world. With no clinically approved drugs, the global health system is struggling to find an effective treatment measure. At this crucial juncture, ... ...

Abstract	COVID-19 and its causative organism SARS-CoV2 that emerged from Wuhan city, China have paralyzed the world. With no clinically approved drugs, the global health system is struggling to find an effective treatment measure. At this crucial juncture, screening of plant-derived compounds may be an effective strategy to combat COVID-19. The present study investigated the binding affinity of phytocompounds with 3-Chymotrypsin-like (3CLpro) and Papain-like proteases (PLpro) of SARS-CoV2 using
MeSH term(s)	COVID-19 ; Chymotrypsin ; Humans ; Molecular Docking Simulation ; Papain ; Peptide Hydrolases ; Phytochemicals/pharmacology ; RNA, Viral ; SARS-CoV-2
Chemical Substances	Phytochemicals ; RNA, Viral ; Peptide Hydrolases (EC 3.4.-) ; Chymotrypsin (EC 3.4.21.1) ; Papain (EC 3.4.22.2)
Keywords	covid19
Language	English
Publishing date	2020-10-22
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2020.1835729
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