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Article ; Online: Computational framework for identifying and evaluating mutagenic and xenoestrogenic potential of food additives.

Chauhan, Shweta Singh / Garg, Prekshi / Parthasarathi, Ramakrishnan

2024 Volume 470, Page(s) 134233

Abstract: Food additives are chemicals incorporated in food to enhance its flavor, color and prevent spoilage. Some of these are associated with substantial health hazards, including developmental disorders, increase cancer risk, and hormone disruption. Hence, ... ...

Abstract	Food additives are chemicals incorporated in food to enhance its flavor, color and prevent spoilage. Some of these are associated with substantial health hazards, including developmental disorders, increase cancer risk, and hormone disruption. Hence, this study aimed to comprehend the in-silico toxicology framework for evaluating mutagenic and xenoestrogenic potential of food additives and their association with breast cancer. A total of 2885 food additives were screened for toxicity based on Threshold of Toxicological Concern (TTC), mutagenicity endpoint prediction, and mutagenic structural alerts/toxicophores identification. Ten food additives were identified as having mutagenic potential based on toxicity screening. Furthermore, Protein-Protein Interaction (PPI) analysis identified ESR1, as a key hub gene in breast cancer. KEGG pathway analysis verified that ESR1 plays a significant role in breast cancer pathogenesis. Additionally, competitive interaction studies of the predicted potential mutagenic food additives with the estrogen receptor-α were evaluated at agonist and antagonist binding sites. Indole, Dichloromethane, Trichloroethylene, Quinoline, 6-methyl quinoline, Ethyl nitrite, and 4-methyl quinoline could act as agonists, and Paraldehyde, Azodicarbonamide, and 2-acetylfuranmay as antagonists. The systematic risk assessment framework reported in this study enables the exploration of mutagenic and xenoestrogenic potential associated with food additives for hazard identification and management.
MeSH term(s)	Mutagens/toxicity ; Food Additives/toxicity ; Estrogen Receptor alpha/metabolism ; Estrogen Receptor alpha/genetics ; Humans ; Risk Assessment ; Computer Simulation ; Endocrine Disruptors/toxicity ; Mutagenicity Tests ; Breast Neoplasms/genetics ; Molecular Docking Simulation
Chemical Substances	Mutagens ; Food Additives ; Estrogen Receptor alpha ; Endocrine Disruptors ; ESR1 protein, human
Language	English
Publishing date	2024-04-06
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1491302-1
ISSN	1873-3336 ; 0304-3894
ISSN (online)	1873-3336
ISSN	0304-3894
DOI	10.1016/j.jhazmat.2024.134233
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Polio Vaccines: A Crucial Step Towards Eradication and Sustaining Immunity.

Chauhan, Shweta / Vajjala, Sai Mahesh / Ghonge, Swati

Health services insights

2023 Volume 16, Page(s) 11786329231186013

Language	English
Publishing date	2023-07-06
Publishing country	United States
Document type	Journal Article
ZDB-ID	2803340-1
ISSN	1178-6329
ISSN	1178-6329
DOI	10.1177/11786329231186013
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Cytokines inhibitory mechanism of

Gupta, Anshika / Jamal, Tanya / Rajbhar, Priyanka / Gaur, Anamika Singh / Chauhan, Shweta Singh / Parthasarathi, Ramakrishnan

In silico pharmacology

2024 Volume 12, Issue 1, Page(s) 12

Language	English
Publishing date	2024-02-14
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2702993-1
ISSN	2193-9616
ISSN	2193-9616
DOI	10.1007/s40203-023-00188-8
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Article: Combined effect of yoga and naturopathy in uncomplicated varicose vein disease - a prospective randomized controlled trial.

Chauhan, Shweta / Patra, Sanjib / Singh, Shailendra Pratap / Lakhani, Jitendra D

Journal of Ayurveda and integrative medicine

2023 Volume 14, Issue 3, Page(s) 100718

Abstract: Background: Though the treatment of uncomplicated varicose vein (UVV) might prevent late complications such as skin change or ulceration, but, there are limited studies available to justify this concept. Yoga and Naturopathy being a proficient tool in ... ...

Abstract	Background: Though the treatment of uncomplicated varicose vein (UVV) might prevent late complications such as skin change or ulceration, but, there are limited studies available to justify this concept. Yoga and Naturopathy being a proficient tool in managing non communicable diseases including many cardiovascular diseases; no attempt was made to study its potential effect in Varicose Vein diseases. Objective: The present study aims to study the combination of Yoga and Naturopathy in uncomplicated varicose vein patients. Materials and methods: 50 UVV participants were prospectively recruited and randomly divided into two groups, Experimental and Active control groups. Both the groups practiced their respective interventions, and follow up was done after 1 and 3 months of active intervention. Finally study was completed with 46 participants (2 dropouts in each groups). The sample size was calculated based on the previous study, considering power as 0.8 and 'α' as 0.05, using 'G' power software. The variables such as Body weight, BMI, Systolic blood pressure (SBP), Diastolic blood pressure (DBP), Heart rate (HR), high-sensitivity C-reactive protein (hs-CRP), homocysteine (HCy) were recorded before and after the intervention, but Aberdeen Varicose Vein Questionnaire (AVVQ) and Visual analogue heaviness scale (VAHS) were recorded on 60 and 120 days of the follow up in addition to active intervention period. Results: There was a significant decrease in hs-CRP (p < 0.05) in the experimental group as compared to the control group. Body weight, BMI, SBP, HR, hs-CRP, HCy (p < 0.001) and DBP (p < 0.05) significantly decreases following the Combined Yoga and Naturopathy (CYN) intervention for a month in the experimental group. Also, the AVVQ (p < 0.01) and VAHS (p < 0.05) decreases following active intervention and two consecutive follow up. No adverse event was noted during or after the trial. Conclusion: The combined effect of Yoga and Naturopathy reduced blood pressure and inflammatory markers suggestive of potential of recovery in inflammation in the endothelial tissue of the microvascular system in UVV patients. Trial registry number: CTRI/2018/10/015895; Clinical Trials Registry- India; www.ctri.nic.in.
Language	English
Publishing date	2023-06-23
Publishing country	United States
Document type	Journal Article
ISSN	0975-9476
ISSN	0975-9476
DOI	10.1016/j.jaim.2023.100718
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Discovering targeted inhibitors for Escherichia coli efflux pump fusion proteins using computational and structure-guided approaches.

Chauhan, Shweta Singh / Gupta, Anshika / Srivastava, Aashna / Parthasarathi, Ramakrishnan

Journal of computational chemistry

2023 Volume 45, Issue 1, Page(s) 13–24

Abstract: Multidrug resistance pathogens causing infections and illness remain largely untreated clinically. Efflux pumps are one of the primary processes through which bacteria develop resistance by transferring antibiotics from the interior of their cells to the ...

Abstract	Multidrug resistance pathogens causing infections and illness remain largely untreated clinically. Efflux pumps are one of the primary processes through which bacteria develop resistance by transferring antibiotics from the interior of their cells to the outside environment. Inhibiting these pumps by developing efficient derivatives appears to be a promising strategy for restoring antibiotic potency. This investigation explores literature-reported inhibitors of E. coli efflux pump fusion proteins AcrB-AcrA and identify potential chemical derivatives of these inhibitors to overcome the limitations. Using computational and structure-guided approaches, a study was conducted with the selected inhibitors (AcrA:25-AcrB:59) obtained by data mining and their derivatives (AcrA:857-AcrB:3891) to identify their inhibitory effect on efflux pump using virtual screening, molecular docking and density functional theory (DFT) calculations. The finding indicates that Compound 2 (ZINC000072136376) has shown better binding and a significant inhibitory effect on AcrA, while Compound 3 (ZINC000072266819) has shown stronger binding and substantial inhibition effect on both non-mutant and mutated AcrB subunits. The identified derivatives could exhibit a better inhibitor and provide a potential approach for restoring the actions of resistant antibiotics.
MeSH term(s)	Escherichia coli Proteins/chemistry ; Escherichia coli/metabolism ; Molecular Docking Simulation ; Multidrug Resistance-Associated Proteins/chemistry ; Multidrug Resistance-Associated Proteins/metabolism ; Multidrug Resistance-Associated Proteins/pharmacology ; Anti-Bacterial Agents/pharmacology ; Anti-Bacterial Agents/chemistry
Chemical Substances	Escherichia coli Proteins ; Multidrug Resistance-Associated Proteins ; Anti-Bacterial Agents ; AcrB protein, E coli
Language	English
Publishing date	2023-09-01
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1479181-X
ISSN	1096-987X ; 0192-8651
ISSN (online)	1096-987X
ISSN	0192-8651
DOI	10.1002/jcc.27215
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Article ; Online: Combined effect of yoga and naturopathy in uncomplicated varicose vein disease - a prospective randomized controlled trial

Chauhan, Shweta / Patra, Sanjib / Siṃha, Śailendra Pratāpa / Lakhani, Jitendra D.

Journal of Ayurveda and Integrative Medicine. 2023 May, June, v. 14, no. 3 p.100718-

2023

Abstract: Though the treatment of uncomplicated varicose vein (UVV) might prevent late complications such as skin change or ulceration, but, there are limited studies available to justify this concept. Yoga and Naturopathy being a proficient tool in managing non ... ...

Abstract	Though the treatment of uncomplicated varicose vein (UVV) might prevent late complications such as skin change or ulceration, but, there are limited studies available to justify this concept. Yoga and Naturopathy being a proficient tool in managing non communicable diseases including many cardiovascular diseases; no attempt was made to study its potential effect in Varicose Vein diseases. The present study aims to study the combination of Yoga and Naturopathy in uncomplicated varicose vein patients. 50 UVV participants were prospectively recruited and randomly divided into two groups, Experimental and Active control groups. Both the groups practiced their respective interventions, and follow up was done after 1 and 3 months of active intervention. Finally study was completed with 46 participants (2 dropouts in each groups). The sample size was calculated based on the previous study, considering power as 0.8 and 'α' as 0.05, using 'G' power software. The variables such as Body weight, BMI, Systolic blood pressure (SBP), Diastolic blood pressure (DBP), Heart rate (HR), high-sensitivity C-reactive protein (hs-CRP), homocysteine (HCy) were recorded before and after the intervention, but Aberdeen Varicose Vein Questionnaire (AVVQ) and Visual analogue heaviness scale (VAHS) were recorded on 60 and 120 days of the follow up in addition to active intervention period. There was a significant decrease in hs-CRP (p < 0.05) in the experimental group as compared to the control group. Body weight, BMI, SBP, HR, hs-CRP, HCy (p < 0.001) and DBP (p < 0.05) significantly decreases following the Combined Yoga and Naturopathy (CYN) intervention for a month in the experimental group. Also, the AVVQ (p < 0.01) and VAHS (p < 0.05) decreases following active intervention and two consecutive follow up. No adverse event was noted during or after the trial. The combined effect of Yoga and Naturopathy reduced blood pressure and inflammatory markers suggestive of potential of recovery in inflammation in the endothelial tissue of the microvascular system in UVV patients. CTRI/2018/10/015895; Clinical Trials Registry- India; www.ctri.nic.in.
Keywords	Ayurvedic medicine ; C-reactive protein ; body weight ; computer software ; diastolic blood pressure ; heart rate ; homocysteine ; inflammation ; questionnaires ; randomized clinical trials ; sample size ; systolic blood pressure ; yoga ; Naturopathy ; Uncomplicated varicose vein ; hs-CRP
Language	English
Dates of publication	2023-05
Publishing place	Elsevier B.V.
Document type	Article ; Online
Note	Use and reproduction
ISSN	0975-9476
DOI	10.1016/j.jaim.2023.100718
Database	NAL-Catalogue (AGRICOLA)

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Article: Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2.

Gupta, Anshika / Chauhan, Shweta Singh / Gaur, Anamika Singh / Parthasarathi, Ramakrishnan

Structural chemistry

2022 Volume 33, Issue 6, Page(s) 2179–2193

Abstract: COVID-19 disease caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) was declared a global pandemic by the World Health Organization (WHO) in March 2020. Since then, the SARS-CoV-2 virus has impacted millions of lives worldwide. ... ...

Abstract	COVID-19 disease caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) was declared a global pandemic by the World Health Organization (WHO) in March 2020. Since then, the SARS-CoV-2 virus has impacted millions of lives worldwide. Various preclinical and clinical trials on the treatment of COVID-19 disease have revealed that the drugs that work in combination are more likely to reduce reinfection and multi-organ failure. Considering the combination drug therapy, herein, we performed a systematic computational study starting with the formation of sixty-two combinations of drugs and phytochemicals with 2-deoxy-D-glucose (2-DG). The top nineteen combinations resulting from Drug-Drug Interaction (DDI) analysis were selected for individual and multiple-ligand-simultaneous docking (MLSD) study with a host target Serine Protease (TMPRSS2; PDB ID: 7MEQ) and two viral targets, Main Protease (3CLpro; PDB ID: 6LU7) and Uridylate-Specific Endoribonuclease (NSP15; PDB ID: 6VWW). We found that the resulting drugs and phytochemicals in combination with 2-DG shows better binding than the individual compounds. We performed the re-docking of the top three drug combinations by utilizing the polypharmacology approach to validate the binding patterns of drug combinations with multiple targets for verifying the best drug combinatorial output obtained by blind docking. A strong binding affinity pattern was observed for 2-DG + Ruxolitinib (NIH-recommended drug), 2-DG + Telmisartan (phase 4 clinical trial drug), and 2-DG + Punicalagin (phytochemical) for all the selected targets. Additionally, we conducted multiple-ligand-simultaneous molecular dynamics (MLS-MD) simulations on the selected targets with the 2-DG + Ruxolitinib combination. The MLS-MD analysis of the drug combinations shows that stabilization of the interaction complexes could have significant inhibition potential against SARS CoV-2. This study provides an insight into developing drug combinations utilizing integrated computational approaches to uncover their potential in synergistic drug therapy. Supplementary information: The online version contains supplementary material available at 10.1007/s11224-022-02049-0.
Language	English
Publishing date	2022-09-03
Publishing country	United States
Document type	Journal Article
ZDB-ID	2018832-8
ISSN	1572-9001 ; 1040-0400
ISSN (online)	1572-9001
ISSN	1040-0400
DOI	10.1007/s11224-022-02049-0
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: The Bioactivity and Phytochemicals of

Jaiswal, Varun / Chauhan, Shweta / Lee, Hae-Jeung

Antioxidants (Basel, Switzerland)

2021 Volume 11, Issue 1

Abstract: Pachyrhizus ... ...

Abstract	Pachyrhizus erosus
Language	English
Publishing date	2021-12-27
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2704216-9
ISSN	2076-3921
ISSN	2076-3921
DOI	10.3390/antiox11010058
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Article: Chronic exposure to Zearalenone leads to endometrial hyperplasia in CD-1 mice by altering the inflammatory markers.

Singh, Varsha / Mandal, Payal / Chauhan, Shweta Singh / Saifi, Ishrat Jahan / Marhaba / Sandeep, P V / Jagdale, Pankaj / Ayanur, Anjaneya / Ansari, Kausar Mahmood

Toxicology research

2024 Volume 13, Issue 2, Page(s) tfae055

Abstract: Background: Zearalenone (ZEA), a natural food contaminant, is reported to act as a mycoestrogen due to its estrogen-mimicking properties. According to studies, ZEA has a greater potential for estrogenic activity compared to any other naturally occurring ...

Abstract	Background: Zearalenone (ZEA), a natural food contaminant, is reported to act as a mycoestrogen due to its estrogen-mimicking properties. According to studies, ZEA has a greater potential for estrogenic activity compared to any other naturally occurring non-steroidal estrogen. ZEA has been found in the endometrium of individuals with reproductive problems and the serum of children facing early puberty. These studies suggested a possible link between ZEA exposure and endometrial toxicity; nonetheless, no thorough research has been done. This study assessed the endometrium's response to chronic ZEA exposure. Methods: Four groups of CD-1 female mice were exposed to control, estradiol (E2), and two different doses of ZEA for 90 days. At the end of treatment, blood and uterus were collected, and samples were used for inflammatory cytokines level, immunochemical, histopathological, and biophysical analysis. Results: Our data indicated that the uterus showed a change in body/organ weight ratio, while other organs did not have any notable changes. Immunochemical and histological studies showed hyperplasia and a higher number of glands in the endometrium after ZEA and E2 exposure. Similarly, proliferation markers such as proliferative cell nuclear antigen (PCNA), Ki-67, and inflammatory cytokines such as interleukin 6 (IL-6), interleukin 8 (IL-8), and interferon-gamma (IFN-?) levels were found to be higher in the E2 and ZEA-exposed groups. Conclusion: Our finding conclude that ZEA targets the uterus and cause inflammation due to increased levels of inflammatory cytokines and proliferation mediators, as well as systemic toxicity denoted by a strong binding affinity with serum proteins.
Language	English
Publishing date	2024-04-19
Publishing country	England
Document type	Journal Article
ZDB-ID	2684701-2
ISSN	2045-4538 ; 2045-452X
ISSN (online)	2045-4538
ISSN	2045-452X
DOI	10.1093/toxres/tfae055
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Article: The Bioactivity and Phytochemicals of Pachyrhizus erosus (L.) Urb.: A Multifunctional Underutilized Crop Plant

Jaiswal, Varun / Chauhan, Shweta / Lee, Hae-Jeung

Antioxidants. 2021 Dec. 27, v. 11, no. 1

2021

Abstract: Pachyrhizus erosus (L.) Urb. is an underutilized crop plant belonging to the Fabaceae family. In recent years, the plant received huge attention and was introduced in different countries owing to properties such as a high nutritional content, its ... ...

Abstract	Pachyrhizus erosus (L.) Urb. is an underutilized crop plant belonging to the Fabaceae family. In recent years, the plant received huge attention and was introduced in different countries owing to properties such as a high nutritional content, its nitrogen-fixing abilities, and different biological activities such as its antioxidant, immune modulation, anticancer, anti-diabetes, anti-osteoporosis, antiviral, and antiaging affects, among others. In this review, an attempt has been made to comprehensively compile the biological activities of the plant to provide a panoramic view of the current efforts and further directions, which may lead to the development of pharmacological applications. This information will be helpful in creating interest towards P. erosus and it may be useful in developing the plant for medical applications and/or as a functional food. More than 50 phytochemicals have been reported from the plant, which belong to different chemical classes such as triterpenoids, organic acid, flavonoids, and fatty acids. Numerous biological activities were reported from the plant through in vivo, in vitro, ex vivo, and human studies. However, well-defined clinical studies are still lacking for the establishment of any biological properties that could be further developed. Suggestions for the further development of P. erosus, according to current knowledge about the different biological properties, has also been provided.
Keywords	Pachyrhizus erosus ; antioxidants ; bioactive properties ; crops ; flavonoids ; functional foods ; humans ; immunomodulation ; nitrogen fixation ; nutrient content ; triterpenoids
Language	English
Dates of publication	2021-1227
Publishing place	Multidisciplinary Digital Publishing Institute
Document type	Article
ZDB-ID	2704216-9
ISSN	2076-3921
ISSN	2076-3921
DOI	10.3390/antiox11010058
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