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  1. Article ; Online: Synthesis of amides directly from carboxylic acids and hydrazines.

    Bhardwaj, Nivedita / Tripathi, Nancy / Kumar, Sanjay / Jain, Shreyans K

    Organic & biomolecular chemistry

    2023  Volume 21, Issue 37, Page(s) 7572–7579

    Abstract: The method for amide bond synthesis described here utilizes carboxylic acids and hydrazines in the presence of a catalytic amount of ... ...

    Abstract The method for amide bond synthesis described here utilizes carboxylic acids and hydrazines in the presence of a catalytic amount of ZnCl
    Language English
    Publishing date 2023-09-27
    Publishing country England
    Document type Journal Article
    ZDB-ID 2097583-1
    ISSN 1477-0539 ; 1477-0520
    ISSN (online) 1477-0539
    ISSN 1477-0520
    DOI 10.1039/d3ob01268a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Identifying inflammation-related targets of natural lactones using network pharmacology, molecular modeling and

    Tripathi, Nancy / Saraf, Poorvi / Bhardwaj, Nivedita / Shrivastava, Sushant Kumar / Jain, Shreyans K

    Journal of biomolecular structure & dynamics

    2024  , Page(s) 1–16

    Abstract: Natural lactones have been used in traditional and folklore medicine for centuries owing to their anti-inflammatory properties. The study uses a multifaceted approach to identify lead anti-inflammatory lactones from the SISTEMATX natural products ... ...

    Abstract Natural lactones have been used in traditional and folklore medicine for centuries owing to their anti-inflammatory properties. The study uses a multifaceted approach to identify lead anti-inflammatory lactones from the SISTEMATX natural products database. The study analyzed the natural lactone database, revealing 18 lactones linked to inflammation targets. The primary targets were PTGES, PTGS1, COX-2, ALOX5 and IL1B. STX 12273 was the best hit, with the lowest binding energy and potential for inhibiting the COX-2 enzyme. The study suggested natural lactone, STX 12273, from the SISTEMATX database with anti-inflammatory potential and postulated its use for inflammation treatment or prevention.Communicated by Ramaswamy H. Sarma.
    Language English
    Publishing date 2024-02-09
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2024.2310783
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
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    Jg. 1995 - 2021: Lesesall (1.OG)
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  3. Article ; Online: Phytochemical and Pharmacological Aspects of Psoralen - A Bioactive Furanocoumarin from Psoralea corylifolia Linn.

    Tripathi, Nancy / Bhardwaj, Nivedita / Kumar, Sanjay / Jain, Shreyans K

    Chemistry & biodiversity

    2023  Volume 20, Issue 11, Page(s) e202300867

    Abstract: Since long ago, medicinal plants have played a vital role in drug discovery. Being blessed and rich in chemovars with diverse scaffolds, they have unique characteristics of evolving based on the need. The World Health Organization also mentions that ... ...

    Abstract Since long ago, medicinal plants have played a vital role in drug discovery. Being blessed and rich in chemovars with diverse scaffolds, they have unique characteristics of evolving based on the need. The World Health Organization also mentions that medicinal plants remain at the center for meeting primary healthcare needs as the population relies on them. The plant-derived natural products have remained an attractive choice for drug development owing to their specific biological functions relevant to human health and also the high degree of potency and specificity they offer. In this context, one such esteemed phytoconstituent with inexplicable biological potential is psoralen, a furanocoumarin. Psoralen was the first constituent isolated from the plant Psoralea corylifolia, commonly known as Bauchi. Despite being a life-saver for psoriasis, vitiligo, and leukoderma, it also showed immense anticancer, anti-inflammatory, and anti-osteoporotic potential. This review brings attention to the possible application of psoralen as an attractive target for rational drug design and medicinal chemistry. It discusses the various methods for the total synthesis of psoralen, its extraction, the pharmacological spectrum of psoralen, and the derivatization done on psoralen.
    MeSH term(s) Humans ; Furocoumarins/pharmacology ; Ficusin/pharmacology ; Psoralea ; Plant Extracts/pharmacology ; Fabaceae ; Plants, Medicinal ; Phytochemicals/pharmacology
    Chemical Substances Furocoumarins ; Ficusin (KTZ7ZCN2EX) ; Plant Extracts ; Phytochemicals
    Language English
    Publishing date 2023-10-19
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 2139001-0
    ISSN 1612-1880 ; 1612-1872
    ISSN (online) 1612-1880
    ISSN 1612-1872
    DOI 10.1002/cbdv.202300867
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: A machine learning-based KNIME workflow to predict VEGFR-2 inhibitors.

    Tripathi, Nancy / Bhardwaj, Nivedita / Kumar, Sanjay / Jain, Shreyans K

    Chemical biology & drug design

    2023  Volume 102, Issue 1, Page(s) 38–50

    Abstract: Vascular endothelial growth factors (VEGFs) are specific cytokines involved in angiogenesis and do so via binding to vascular endothelial growth factor receptors (VEGFRs), a type of receptor tyrosine kinase. VEGFs are reported to facilitate angiogenesis ... ...

    Abstract Vascular endothelial growth factors (VEGFs) are specific cytokines involved in angiogenesis and do so via binding to vascular endothelial growth factor receptors (VEGFRs), a type of receptor tyrosine kinase. VEGFs are reported to facilitate angiogenesis in physiological (embryogenesis) and pathological (tumor) conditions. The overexpression of VEGFs and consequently VEGFRs is reported in tumorigenic conditions. Several VEGFR inhibitors currently used as anticancer drugs to prevent angiogenesis are sunitinib, sorafenib, etc. To identify new potential candidates as VEGFR inhibitors, a classification study using a large and diverse dataset of VEGFR inhibitors from the BindingDB database has been conducted. The KNIME platform was used to calculate molecular and fingerprint-based descriptors and several classification algorithms viz. linear regression (LR), k-nearest neighbor (kNN), decision tree (DT), random forest (RF), and gradient boosted tree (GBT) were employed to build the classification model. The model performance was evaluated by accuracy, precision, recall, and F1 score of the test set. The best LR, kNN, DT, RF, and GBT classifiers had the F1 score of 0.81, 0.87, 0.82, 0.87, and 0.87, respectively. The assorted 5120 VEGFR inhibitors were clustered into 10 subsets, and the structural features of each subset were assessed along with the identification of significant fragments in active and inactive compounds. The automated classifier model developed using the KNIME platform could serve as an important platform for screening and designing molecules as VEGFR inhibitors.
    MeSH term(s) Vascular Endothelial Growth Factor Receptor-2/metabolism ; Vascular Endothelial Growth Factor A/metabolism ; Workflow ; Receptors, Vascular Endothelial Growth Factor ; Vascular Endothelial Growth Factors
    Chemical Substances Vascular Endothelial Growth Factor Receptor-2 (EC 2.7.10.1) ; Vascular Endothelial Growth Factor A ; Receptors, Vascular Endothelial Growth Factor (EC 2.7.10.1) ; Vascular Endothelial Growth Factors
    Language English
    Publishing date 2023-04-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 2216600-2
    ISSN 1747-0285 ; 1747-0277
    ISSN (online) 1747-0285
    ISSN 1747-0277
    DOI 10.1111/cbdd.14250
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: In silico

    Tripathi, Nancy / Shah, Himisa / Bhardwaj, Nivedita / Sarkar, Ruma / Jain, Shreyans K

    Natural product research

    2023  , Page(s) 1–8

    Abstract: ... Cullen ... ...

    Abstract Cullen corylifolium
    Language English
    Publishing date 2023-11-27
    Publishing country England
    Document type Journal Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2023.2285875
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Mahamanalactone A, a new triterpenoid from

    Bhardwaj, Nivedita / S, Swathilakshmi / Tripathi, Nancy / Kumar, Sanjay / Lal, Uma Ranjan / G, Ravikanth / Guru, Santosh Kumar / Jain, Shreyans K

    Natural product research

    2024  , Page(s) 1–6

    Abstract: In this recent investigation, the focus centred on exploring the potential phytoconstituents within the bark ... ...

    Abstract In this recent investigation, the focus centred on exploring the potential phytoconstituents within the bark of
    Language English
    Publishing date 2024-01-01
    Publishing country England
    Document type Journal Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2023.2298721
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Mangiferin from

    Kumar, Niraj / Tripathi, Nancy / Kumar, Sanjeev / Kushwaha, Manoj / Banerjee, Chiranjib / Dey, Swapan

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–10

    Abstract: The bioassay-guided fractionation of the extract of aerial parts ... ...

    Abstract The bioassay-guided fractionation of the extract of aerial parts of
    Language English
    Publishing date 2023-09-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2253914
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
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  8. Article ; Online: Isolation, Cytotoxicity, and In-silico Screening of Coumarins from Psoralea corylifolia Linn.

    Tripathi, Nancy / Parmar, Aarati / Pandey, Nilesh / Bhardwaj, Nivedita / Chakrabarty, Sanheeta / Sarkar, Ruma / Kumar, Hemant / Jain, Shreyans K

    Chemistry & biodiversity

    2024  Volume 21, Issue 2, Page(s) e202301841

    Abstract: Psoralea corylifolia (syn. Cullen corylifolium), commonly called bawachi, is a medicinal plant extensively used for skin conditions like leukoderma, vitiligo, and psoriasis. It is notably rich in valuable bioactive compounds, particularly coumarins and ... ...

    Abstract Psoralea corylifolia (syn. Cullen corylifolium), commonly called bawachi, is a medicinal plant extensively used for skin conditions like leukoderma, vitiligo, and psoriasis. It is notably rich in valuable bioactive compounds, particularly coumarins and furanocoumarins. This study isolated fourteen coumarins from P. corylifolia which were tested for cytotoxicity using the MTT assay, with compound 10 showing good cytotoxicity against A549 cells (IC
    MeSH term(s) Coumarins/pharmacology ; Psoralea ; Furocoumarins ; Plants, Medicinal ; Plant Extracts/pharmacology
    Chemical Substances Coumarins ; Furocoumarins ; Plant Extracts
    Language English
    Publishing date 2024-01-25
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2139001-0
    ISSN 1612-1880 ; 1612-1872
    ISSN (online) 1612-1880
    ISSN 1612-1872
    DOI 10.1002/cbdv.202301841
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: New ring-A modified cycloartane triterpenoids from Dysoxylum malabaricum bark: Isolation, structure elucidation and their cytotoxicity.

    Bhardwaj, Nivedita / Gupta, Priyamvada / Tripathi, Nancy / Chakrabarty, Sanheeta / Verma, Ashish / Kumari, Sanju / Gautam, Vibhav / Ravikanth, G / Jain, Shreyans K

    Steroids

    2024  Volume 205, Page(s) 109390

    Abstract: The Genus Dysoxylum (Meliaceae) consists of approximately 80 species that are abundant in structurally diverse triterpenoids. The present study focused on isolating new triterpenoids from the bark of Dysoxylum malabaricum, one of the predominant species ... ...

    Abstract The Genus Dysoxylum (Meliaceae) consists of approximately 80 species that are abundant in structurally diverse triterpenoids. The present study focused on isolating new triterpenoids from the bark of Dysoxylum malabaricum, one of the predominant species of Dysoxylum present in India. The methanol-dichloromethane bark extract was subjected to LCMS profiling followed by silica gel column chromatography and HPLC analysis to target new compounds. Two new ring A-modified cycloartane-type triterpenoids (1 and 2) were isolated from the bark extract. Spectroscopic methods like NMR, HRESIMS data, and electronic circular dichroism calculations elucidated the structuresandabsolute configurations of the isolated compounds. These compounds were evaluated for their cytotoxic potential against breast cancer cells and displayed notable cytotoxicity. Compound 1 exhibited the highest cytotoxicity against the MDA-MB-231 cells and induced apoptotic cell death. Also, it was able to inhibit glucose uptake and increase nitric oxide production in breast cancer cells.
    MeSH term(s) Humans ; Female ; Molecular Structure ; Plant Bark/chemistry ; Antineoplastic Agents, Phytogenic/pharmacology ; Antineoplastic Agents, Phytogenic/chemistry ; Triterpenes/pharmacology ; Triterpenes/chemistry ; Meliaceae/chemistry ; Plant Extracts/chemistry ; Breast Neoplasms
    Chemical Substances cycloartane (511-64-8) ; Antineoplastic Agents, Phytogenic ; Triterpenes ; Plant Extracts
    Language English
    Publishing date 2024-02-16
    Publishing country United States
    Document type Journal Article
    ZDB-ID 80312-1
    ISSN 1878-5867 ; 0039-128X
    ISSN (online) 1878-5867
    ISSN 0039-128X
    DOI 10.1016/j.steroids.2024.109390
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 87: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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  10. Article ; Online: Curation and cheminformatics analysis of a Ugi-reaction derived library (URDL) of synthetically tractable small molecules for virtual screening application.

    Tandi, Mukesh / Tripathi, Nancy / Gaur, Animesh / Gopal, Balasubramanian / Sundriyal, Sandeep

    Molecular diversity

    2022  Volume 28, Issue 1, Page(s) 37–50

    Abstract: Virtual screening (VS) is an important approach in drug discovery and relies on the availability of a virtual library of synthetically tractable molecules. Ugi reaction (UR) represents an important multi-component reaction (MCR) that reliably produces a ... ...

    Abstract Virtual screening (VS) is an important approach in drug discovery and relies on the availability of a virtual library of synthetically tractable molecules. Ugi reaction (UR) represents an important multi-component reaction (MCR) that reliably produces a peptidomimetic scaffold. Recent literature shows that a tactically assembled Ugi adduct can be subjected to further chemical modifications to yield a variety of rings and scaffolds, thus, renewing the interest in this old reaction. Given the reliability and efficiency of UR, we collated an UR derived library (URDL) of small molecules (total = 5773) for VS. The synthesis of the majority of URDL molecules may be carried out in 1-2 pots in a time and cost-effective manner. The detailed analysis of the average property and chemical space of URDL was also carried out using the open-source Datawarrior program. The comparison with FDA-approved oral drugs and inhibitors of protein-protein interactions (iPPIs) suggests URDL molecules are 'clean', drug-like, and conform to a structurally distinct space from the other two categories. The average physicochemical properties of compounds in the URDL library lie closer to iPPI molecules than oral drugs thus suggesting that the URDL resource can be applied to discover novel iPPI molecules. The URDL molecules consist of diverse ring systems, many of which have not been exploited yet for drug design. Thus, URDL represents a small virtual library of drug-like molecules with unexplored chemical space designed for VS. The structures of all molecules of URDL, oral drugs, and iPPI compounds are being made freely accessible as supplementary information for broader application.
    MeSH term(s) Cheminformatics ; Reproducibility of Results ; Drug Discovery ; Drug Design
    Language English
    Publishing date 2022-12-27
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1376507-3
    ISSN 1573-501X ; 1381-1991
    ISSN (online) 1573-501X
    ISSN 1381-1991
    DOI 10.1007/s11030-022-10588-1
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4946: Show issues Location:
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