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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 ; 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: 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: 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
Database	MEDical Literature Analysis and Retrieval System OnLINE

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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: 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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Article: 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

J Biomol Struct Dyn

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 in-silico techniques. A total of 32 anti-protease phytocompounds were investigated for the binding affinity to the proteins. Docking was performed in Autodock Vina. Pharmacophore descriptors of best ligands were studied using LigandScout. Molecular dynamics (MD) simulation of apo-protein and ligand-bound complexes was carried out in YASARA software. The druglikeness properties of phytocompounds were studied using ADMETlab. Out of 32 phytochemicals, amentoflavone and gallocatechin gallate showed the best binding affinity to 3CLpro (-9.4 kcal/mol) and PLpro (-8.8 kcal/mol). Phytochemicals such as savinin, theaflavin-3,3-digallate, and kazinol-A also showed strong affinity. MD simulation revealed ligand-induced conformational changes in the protein with decreased surface area and higher stability. The RMSD/F of proteins and ligands showed stability of the protein suggesting the effective binding of the ligand in both the proteins. Both amentoflavone and gallocatechin gallate possess promising druglikeness property. The present study thus suggests that Amentoflavone and Gallocatechin gallate may be potential inhibitors of 3CLpro and PLpro proteins and effective drug candidates for SARS-CoV2. However, the findings of in silico study need to be supported by in vivo studies to establish the exact mode of action. Communicated by Ramaswamy H. Sarma.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #885576
Database	COVID19

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Article ; Online: Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2

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

Journal of Biomolecular Structure and Dynamics

an in silico approach to combat COVID-19

2020 , Page(s) 1–15

Keywords	Molecular Biology ; Structural Biology ; General Medicine ; covid19
Language	English
Publisher	Informa UK Limited
Publishing country	uk
Document type	Article ; Online
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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