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  1. Article ; Online: Evolution of Pharmacological activity with Molecular Docking of active constituents present in roots and small branches of Aegle Marmelos

    Ajay Kumar Meena / R. Ilavarasan / Ravindra Singh / Deepesh Parashar / Mohit Motiwale / Ayyam Perumal / N. Srikanth / K.S. Dhiman

    Phytomedicine Plus, Vol 2, Iss 1, Pp 100210- (2022)

    A comparative study using HPLC, GC–MS, LC-MS

    2022  

    Abstract: Abstrac: Background: Aegle marmelos is a traditional plant belonging to India. Very few and sporadic works are there in the literature regarding the physicochemical evaluation of the plant. Method: The major parameters of this study includes the ... ...

    Abstract Abstrac: Background: Aegle marmelos is a traditional plant belonging to India. Very few and sporadic works are there in the literature regarding the physicochemical evaluation of the plant. Method: The major parameters of this study includes the quantification marmelosine, WHO-recommended physicochemical investigation, preliminary phytochemical examination and chemical profiling using advanced techniques like HPLC, LC-MS, and GC–MS. Results: The presence of different phytochemicals was determined using HPLC profiling of ethanolic leaf extracts. The number of peaks in the root and small branches of the Aegle marmelos (L.) plant sample were almost identical, and the retention time of the maximum peak in root was coinciding with the retention of small branches of the sample, according to HPLC chromatographic profiling of successive extracts and total ethanol extracts of the Aegle marmelos (L.). When LC-MS chromatographic profiling of Aegle marmelos (L.) root and small branches was compared, it was discovered that the active components were identical in both root and small branch extracts. In the GC–MS chromatographic profiling of the volatile content of the Aegle marmelos (L.) root and tiny branches, significant similarities were found. The results of HPLC quantitative analysis demonstrate that Aegle marmelos has 0.0565 percent marmelosin in the root and only 0.0145 percent in the small branches (L.). Molecular docking investigations back up the findings, and we discovered compounds that block V. cholera's UDP-N-acetylenolpyruvoylglucosamine reductase in both the root and small branches. Conclusion: As a result, the research lays the groundwork for future studies that will prescribe short branches instead of roots and vice versa after comparing and validating pharmacological actions, for usefulness as commercial usage and plant-conservation.
    Keywords Aegle Marmelos ; GC-MS ; LC-MS ; HPLC ; Marmelosin ; And molecular docking ; Other systems of medicine ; RZ201-999
    Subject code 540
    Language English
    Publishing date 2022-02-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article: Evolution of Pharmacological activity with Molecular Docking of active constituents present in roots and small branches of Aegle Marmelos: A comparative study using HPLC, GC–MS, LC-MS

    Meena, Ajay Kumar / Ilavarasan, R. / Singh, Ravindra / Parashar, Deepesh / Motiwale, Mohit / Perumal, Ayyam / Srikanth, N. / Dhiman, K.S.

    Phytomedicine plus. 2022 Feb., v. 2, no. 1

    2022  

    Abstract: Aegle marmelos is a traditional plant belonging to India. Very few and sporadic works are there in the literature regarding the physicochemical evaluation of the plant. The major parameters of this study includes the quantification marmelosine, WHO- ... ...

    Abstract Aegle marmelos is a traditional plant belonging to India. Very few and sporadic works are there in the literature regarding the physicochemical evaluation of the plant. The major parameters of this study includes the quantification marmelosine, WHO-recommended physicochemical investigation, preliminary phytochemical examination and chemical profiling using advanced techniques like HPLC, LC-MS, and GC–MS. The presence of different phytochemicals was determined using HPLC profiling of ethanolic leaf extracts. The number of peaks in the root and small branches of the Aegle marmelos (L.) plant sample were almost identical, and the retention time of the maximum peak in root was coinciding with the retention of small branches of the sample, according to HPLC chromatographic profiling of successive extracts and total ethanol extracts of the Aegle marmelos (L.). When LC-MS chromatographic profiling of Aegle marmelos (L.) root and small branches was compared, it was discovered that the active components were identical in both root and small branch extracts. In the GC–MS chromatographic profiling of the volatile content of the Aegle marmelos (L.) root and tiny branches, significant similarities were found. The results of HPLC quantitative analysis demonstrate that Aegle marmelos has 0.0565 percent marmelosin in the root and only 0.0145 percent in the small branches (L.). Molecular docking investigations back up the findings, and we discovered compounds that block V. cholera's UDP-N-acetylenolpyruvoylglucosamine reductase in both the root and small branches. As a result, the research lays the groundwork for future studies that will prescribe short branches instead of roots and vice versa after comparing and validating pharmacological actions, for usefulness as commercial usage and plant-conservation.
    Keywords Aegle marmelos ; comparative study ; ethanol ; evolution ; leaves ; medicinal properties ; oxidoreductases ; phytochemicals ; quantitative analysis ; India
    Language English
    Dates of publication 2022-02
    Publishing place Elsevier B.V.
    Document type Article
    ISSN 2667-0313
    DOI 10.1016/j.phyplu.2021.100210
    Database NAL-Catalogue (AGRICOLA)

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  3. Article ; Online: Evaluation of Substitution of Small Branches with Roots of Desmodium gangeticum (Physicochemical Analysis, HPLC, and GC-MS Profiling) and In Silico Study of Pterocarpans for Pharmacological Target.

    Meena, Ajay Kumar / Motiwale, Mohit / Ilavarasan, R / Perumal, Ayyam / Singh, Ravindra / Srikanth, N / Dhiman, K S

    Applied biochemistry and biotechnology

    2021  Volume 194, Issue 4, Page(s) 1527–1545

    Abstract: The present research article proposes a conservative approach for the Desmodium gangeticum by using small branches instead of roots because the plant has many important chemical constituents that show different medicinal activity, so the plant's ... ...

    Abstract The present research article proposes a conservative approach for the Desmodium gangeticum by using small branches instead of roots because the plant has many important chemical constituents that show different medicinal activity, so the plant's consumption is high. We studied here comparative preliminary phytochemical screening test and physicochemical analysis. The successive soxhlet extraction method was used for the successive extraction of roots and small branches with different solvents for comparative chemical profile study by HPLC and GC-MS. It was observed that many peaks in roots and small branches of the plant sample were almost similar, and the retention time of each peak in roots coincided with the retention of small branches of the sample. Therefore, the similarity was observed in roots and small branches of the Desmodium gangeticum plant in HPLC and GC-MS. The results obtained from HPLC analysis show that roots contain 0.00116% and small branches have 0.00026% of caffeic acid in Desmodium gangeticum. The small branches may have almost similar active chemical constituents like roots. In silico molecular docking study revealed that this plant's principal chemical constituents, pterocarpans, could be inhibitors of protein tyrosine phosphate kinase.
    MeSH term(s) Chromatography, High Pressure Liquid ; Fabaceae/chemistry ; Gas Chromatography-Mass Spectrometry ; Molecular Docking Simulation ; Plant Extracts/chemistry ; Plant Roots ; Pterocarpans
    Chemical Substances Plant Extracts ; Pterocarpans
    Language English
    Publishing date 2021-11-18
    Publishing country United States
    Document type Journal Article
    ZDB-ID 392344-7
    ISSN 1559-0291 ; 0273-2289
    ISSN (online) 1559-0291
    ISSN 0273-2289
    DOI 10.1007/s12010-021-03696-5
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  4. Article ; Online: Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach.

    Tiwari, Abhay / Singh, Garima / Choudhir, Gourav / Motiwale, Mohit / Joshi, Nidhi / Sharma, Vasudha / Srivastava, Rupesh K / Sharma, Satyawati / Tutone, Marco / Singour, Pradeep Kumar

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 17

    Abstract: Vitamin D's role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D ... ...

    Abstract Vitamin D's role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D bioactives from edible mushrooms against Mpro and PLpro proteases of SARS-CoV-2 by computational experiments. The bioactives of mushrooms, specifically ergosterol (provitamin D
    MeSH term(s) Agaricales/metabolism ; COVID-19/drug therapy ; Endopeptidases/metabolism ; Ergosterol ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Peptide Hydrolases/chemistry ; Protease Inhibitors/chemistry ; Provitamins ; SARS-CoV-2 ; Viral Nonstructural Proteins/metabolism ; Vitamin D/pharmacology
    Chemical Substances Protease Inhibitors ; Provitamins ; Viral Nonstructural Proteins ; Vitamin D (1406-16-2) ; Endopeptidases (EC 3.4.-) ; Peptide Hydrolases (EC 3.4.-) ; Ergosterol (Z30RAY509F)
    Language English
    Publishing date 2022-08-31
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules27175620
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  5. Article ; Online: Finding potent inhibitors for COVID-19 main protease (M

    Motiwale, Mohit / Yadav, Neetu Singh / Kumar, Sushil / Kushwaha, Tushar / Choudhir, Gourav / Sharma, Supriya / Singour, Pradeep Kumar

    Journal of biomolecular structure & dynamics

    2020  Volume 40, Issue 4, Page(s) 1534–1545

    Abstract: SARS-CoV-2 is liable for the worldwide coronavirus disease (COVID-19) exigency. This pandemic created the need for all viable treatment strategies available in the market. In this scenario, computer-aided drug design techniques can be efficiently applied ...

    Abstract SARS-CoV-2 is liable for the worldwide coronavirus disease (COVID-19) exigency. This pandemic created the need for all viable treatment strategies available in the market. In this scenario, computer-aided drug design techniques can be efficiently applied for the quick identification of promising drug repurposing candidates. In the current study, we applied the molecular docking approach in conjugation with molecular dynamics (MD) simulations to find out potential inhibitors against M
    MeSH term(s) COVID-19 ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Peptide Hydrolases ; Protease Inhibitors/pharmacology ; SARS-CoV-2
    Chemical Substances Protease Inhibitors ; Peptide Hydrolases (EC 3.4.-)
    Keywords covid19
    Language English
    Publishing date 2020-10-08
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1829501
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    Zs.A 2093: Show issues Location:
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  6. Article ; Online: Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19

    Abhay Tiwari / Garima Singh / Gourav Choudhir / Mohit Motiwale / Nidhi Joshi / Vasudha Sharma / Rupesh K. Srivastava / Satyawati Sharma / Marco Tutone / Pradeep Kumar Singour

    Molecules, Vol 27, Iss 5620, p

    An In Silico Approach

    2022  Volume 5620

    Abstract: Vitamin D’s role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D ... ...

    Abstract Vitamin D’s role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D bioactives from edible mushrooms against Mpro and PLpro proteases of SARS-CoV-2 by computational experiments. The bioactives of mushrooms, specifically ergosterol (provitamin D 2 ), 7-dehydrocholesterol (provitamin-D 3 ), 22,23-dihydroergocalciferol (provitamin-D 4 ), cholecalciferol (vitamin-D 3 ), and ergocalciferol (vitamin D 2 ) were screened against Mpro and PLpro. Molecular docking analyses of the generated bioactive protease complexes unravelled the differential docking energies, which ranged from −7.5 kcal/mol to −4.5 kcal/mol. Ergosterol exhibited the lowest binding energy (−7.5 kcal/mol) against Mpro and PLpro (−5.9 kcal/mol). The Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) and MD simulation analyses indicated that the generated complexes were stable, thus affirming the putative binding of the bioactives to viral proteases. Considering the pivotal role of vitamin D bioactives, their direct interactions against SARS-CoV-2 proteases highlight the promising role of bioactives present in mushrooms as potent nutraceuticals against COVID-19.
    Keywords edible mushrooms ; SARS-CoV-2 ; pre-vitamin-D ; pro-vitamin-D ; in-silico studies ; Organic chemistry ; QD241-441
    Language English
    Publishing date 2022-08-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
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  7. Article ; Online: Finding potent inhibitors for COVID-19 main protease (Mpro)

    Motiwale, Mohit / Yadav, Neetu Singh / Kumar, Sushil / Kushwaha, Tushar / Choudhir, Gourav / Sharma, Supriya / Singour, Pradeep Kumar

    Journal of Biomolecular Structure and Dynamics

    an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA

    2020  , Page(s) 1–12

    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 10.1080/07391102.2020.1829501
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article: Finding potent inhibitors for COVID-19 main protease (Mpro): an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA

    Motiwale, Mohit / Yadav, Neetu Singh / Kumar, Sushil / Kushwaha, Tushar / Choudhir, Gourav / Sharma, Supriya / Singour, Pradeep Kumar

    J Biomol Struct Dyn

    Abstract: SARS-CoV-2 is liable for the worldwide coronavirus disease (COVID-19) exigency. This pandemic created the need for all viable treatment strategies available in the market. In this scenario, computer-aided drug design techniques can be efficiently applied ...

    Abstract SARS-CoV-2 is liable for the worldwide coronavirus disease (COVID-19) exigency. This pandemic created the need for all viable treatment strategies available in the market. In this scenario, computer-aided drug design techniques can be efficiently applied for the quick identification of promising drug repurposing candidates. In the current study, we applied the molecular docking approach in conjugation with molecular dynamics (MD) simulations to find out potential inhibitors against Mpro of SARS-CoV-2 from previously reported SARS-3CL protease inhibitors. Our results showed that N-substituted isatin derivatives and pyrazolone compounds could be used as a potent inhibitor and may possess an anti-viral activity against SARS-CoV-2. However, further experimental investigation and validation of the selected hits are required to find out their suitability for clinical trials. Communicated by Ramaswamy H. Sarma.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #837671
    Database COVID19

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