Browsing by Author "Sanheeta Chakrabarty"

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Combined prioritization and dereplication-based rapid identification of new 8-alkylated coumarins: podurins A and B from the leaves of Murraya paniculata and cytotoxic evaluation
(Royal Society of Chemistry, 2025) Sanju Kumari; Vaishali Saini; Sanheeta Chakrabarty; S. Veeresh J. Kumar; Hem Chandra Jha; Agastinose Ronickom Jac Fredo; Sanjeev Kumar; Shreyans Kumar Jain
Profiling extracts using LC-HRMS is now a standard and powerful method to search for new metabolites for drug discovery. LC-HRMS generates a long list of mass (m/z) values, and identifying the known metabolites by matching the mass values with a database is a common strategy of conventional dereplication. The current manuscript describes the peak prioritization strategy to target new metabolites from a vast mass list. The peak prioritization strategy resulted in the identification of two previously undescribed coumarins along with the known metabolites. The identified new metabolites were taken on priority for isolation and characterization. New metabolites were characterized as 8-alkylated coumarin, podurin A (1), and podurin B (2), along with known coumarins, mexoticin (3), vanillin (4), and acacetin (5). NMR and single-crystal X-ray crystallography established the structure of the metabolites. The isolated compounds were assessed for their cytotoxic potential against human adenocarcinoma cell lines. The IC50 of compounds 1-3 is 103.9 μM, 159.7 μM, and 170.3 μM, respectively. © 2025 The Royal Society of Chemistry.
Isolation, Cytotoxicity, and In-silico Screening of Coumarins from Psoralea corylifolia Linn.
(John Wiley and Sons Inc, 2024) Nancy Tripathi; Aarati Parmar; Nilesh Pandey; Nivedita Bhardwaj; Sanheeta Chakrabarty; Ruma Sarkar; Hemant Kumar; Shreyans K. Jain
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 (IC50 0.9 μM), while compound 1, compound 2, and compound 3 displaying potential cytotoxicity against MDA-MB-231 cells (IC50 0.49 μM, 0.56 μM, and 0.84 μM respectively). Additionally, the compounds′ interaction with Epidermal Growth Factor Receptor (EGFR) protein, highly expressed in both cell lines, was investigated through molecular modeling studies, that aligned well with cytotoxicity results. The findings revealed the remarkable cytotoxic potential of four coumarins 1, 2, 3, and 10 against A549 and MDA-MB-231 cell lines. © 2024 Wiley-VHCA AG, Zurich, Switzerland.
LC-HRMS metabolomics, isolation, network pharmacology, and molecular docking based evaluation of anti-cancer potential of compounds of Glycyrrhiza glabra L.
(Elsevier B.V., 2025) Sanheeta Chakrabarty; Hitesh Harsukhbhai Chandpa; Nancy Tripathi; Sagar Singh Shyamal; Anindita Bhattacharjee; Sanjay K. Singh; Bharat Goel; Sanju Kumari; Jairam Meena; Venkatnarayanan Ramanathan; Sanjeev Kumar; Shreyans Kumar Jain
Network pharmacology plays a crucial role in drug discovery by identifying target genes and elucidating underlying mechanisms. In the present work, Glycyrrhiza glabra hydroalcoholic extract (GGHE) was subjected to LC-MS phytochemical profiling, followed by in-silico ADME analysis of identified compounds. Various databases like GeneCards, SEA databases, PharmMapper, DisGeNet, SwissTargetPrediction, and STRING were used to find information on target genes, and a network was created using CytoScape. The combination synergy study was done by constructing hierarchical networks. In the LC-MS study, 16 compounds were identified, with 12 passing ADME screening. Enrichment analysis revealed the involvement of various pathways linked to cancer, including EGFR TKI resistance, MAPK, PD-L1/PD-1, proteoglycans, PI3K-Akt, ErbB, and RAS pathways. Synergy studies highlighted mTOR and CHUK gene targets for two compounds. Besides, secondary metabolites were isolated using chromatographic techniques, characterized by NMR, and evaluated for cytotoxicity in human cancer cell lines by MTT assay. Six compounds viz hispaglabridin A, glabrol, isoliquiritin apioside, formononetin, glycyrrhizin, and glabridin were isolated, and most of these were subjected to cytotoxic evaluation. Glabridin showed the highest potency against breast cancer cell lines (MDA-MB-231 and MCF-7) and Network pharmacology suggests Glabrene and Glyinflanin A possesses anti-cancer potential. Thus, the study demonstrates GGHE or its compounds have potential against breast, prostate, and pancreatic cancer. © 2025 Elsevier Ltd
New ring-A modified cycloartane triterpenoids from Dysoxylum malabaricum bark: Isolation, structure elucidation and their cytotoxicity
(Elsevier Inc., 2024) Nivedita Bhardwaj; Priyamvada Gupta; Nancy Tripathi; Sanheeta Chakrabarty; Ashish Verma; Sanju Kumari; Vibhav Gautam; G. Ravikanth; Shreyans K. Jain
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 structures and absolute 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. © 2024 Elsevier Inc.
Prioritization before dereplication, an effective strategy to target new metabolites in whole extracts: ghosalin from Murraya paniculata root
(Royal Society of Chemistry, 2024) Sanju Kumari; Sanheeta Chakrabarty; Sanjay Kumar; Sanjeev Kumar; Jac Fredo Agastinose Ronickom; Shreyans K. Jain
Re-discovery of known metabolites is a common challenge in natural product-based drug discovery, and to avoid re-discovery, dereplication has been proposed for identifying known metabolites at the early stage of isolation. A majority of methods use LCMS to profile the extract and ignore the known mass. LC-HRMS profiling may generate a long mass list of metabolites. The identification of a new metabolite is difficult within the mass list. To overcome this, it was hypothesized that identifying a ‘new metabolite’ in the whole metabolome is more difficult than identifying it within the class of metabolites. A prioritization strategy was proposed to focus on the elimination of unknown and uncommon metabolites first using the designed bias filters and to prioritize the known secondary metabolites. The study employed Murraya paniculata root for the identification of new metabolites. The LC-HRMS-generated mass list of 509 metabolites was subjected to various filters, which resulted in 93 metabolites. Subsequently, it was subjected to regular dereplication, resulting in 10 coumarins, among which 3 were identified as new. Further, chromatographic efforts led to the isolation of a new coumarin, named ghosalin (1). The structure of the new compound was established through 2D NMR and X-ray crystallography. Cytotoxicity studies revealed that ghosalin has significant cytotoxicity against cancer cell lines. The proposed prioritization strategy demonstrates an alternative way for the rapid annotation of a particular set of metabolites to isolate a new metabolite from the whole metabolome of a plant extract. © 2024 The Royal Society of Chemistry.
Unveiling the healing properties of 2,3-dehydrosilychristin: a potential silymarin-derived flavonolignan from Vitex negundo
(Taylor and Francis Ltd., 2024) Nancy Tripathi; Aliva Naik; Dulla Naveen Kumar; Nivedita Bhardwaj; Bharat Goel; Sanjay Kumar; Sanheeta Chakrabarty; Amit Ranjan; Santosh Kumar Guru; Sanjeev Kumar; Ashish Agrawal; Shreyans K. Jain
The compound 2,3-dehydrosilychristin, a flavonolignan linked to silychristin and silymarin, remains intriguing due to its challenging isolation from silymarin. While silymarin has been the exclusive source of flavonolignans–silybin, silychristin and silydianin − 2,3-dehydrosilychristin is reported in this study from Vitex negundo Linn. leaves. 2,3-Dehydrosilychristin (7) and 14 other compounds were isolated through focused extraction. Its subsequent pharmacological evaluation demonstrated potent antioxidant and in-vitro anti-inflammatory effects, notably inhibiting cytokines TNF-α, IL-6, IL-8 and VEGF. In in-vivo assessments, 2,3-dehydrosilychristin (7) revealed remarkable hepatoprotective potential by reducing liver enzyme levels AST and ALT. These findings expand the potential of 2,3-dehydrosilychristin and suggest bioprospecting Vitex species as alternate sources of bioactive flavonolignans. © 2024 Informa UK Limited, trading as Taylor & Francis Group.
Unveiling the healing properties of 2,3-dehydrosilychristin: a potential silymarin-derived flavonolignan from Vitex negundo
(Taylor and Francis Ltd., 2025) Nancy Tripathi; Aliva Naik; Dulla Naveen Kumar; Nivedita Bhardwaj; Bharat Goel; S. Veeresh J. Kumar; Sanheeta Chakrabarty; Amit Ranjan; Santosh Kumar Guru; Sanjeev Kumar; Ashish Kumar Kumar Agrawal; Shreyans Kumar Jain
The compound 2,3-dehydrosilychristin, a flavonolignan linked to silychristin and silymarin, remains intriguing due to its challenging isolation from silymarin. While silymarin has been the exclusive source of flavonolignans–silybin, silychristin and silydianin − 2,3-dehydrosilychristin is reported in this study from Vitex negundo Linn. leaves. 2,3-Dehydrosilychristin (7) and 14 other compounds were isolated through focused extraction. Its subsequent pharmacological evaluation demonstrated potent antioxidant and in-vitro anti-inflammatory effects, notably inhibiting cytokines TNF-α, IL-6, IL-8 and VEGF. In in-vivo assessments, 2,3-dehydrosilychristin (7) revealed remarkable hepatoprotective potential by reducing liver enzyme levels AST and ALT. These findings expand the potential of 2,3-dehydrosilychristin and suggest bioprospecting Vitex species as alternate sources of bioactive flavonolignans. © 2024 Informa UK Limited, trading as Taylor & Francis Group.