Browsing by Author "Prerna Kumari"

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Flavonoids and their Conjugates: Potential Molecules for Therapeutics
(Bentham Science Publishers, 2025) Prerna Kumari; Anuradha Ambasta; Pradeep Harish Kumar; Sindhumani; Abhijeet Kumar; Garima Tripathi
Plants can produce a wide range of bioactive compounds. High concentrations of phytochemicals prevent the accumulation of free radical damage in fruits and vegetables. Flavonoids a group of natural products with different phenolic structures are found in fruits, vegetables, grains, bark, roots, stems, flowers, tea, and wine. These natural products are known for their health benefits, and thus efforts are being made to isolate these flavonoids. Flavonoids are now recognised as important components of many nutraceutical, medical, pharmaceutical, and cosmetic products. This is attributed to their antioxidant, anti-inflammatory, anti-mutagenic, and anti-cancer properties and their ability to alter the activity of important cellular enzymes. Information about how flavonoids work is still not fully understood. However, it has been widely known that plant-derived derivatives have had many biological activities for centuries. Current flavonoid research and development trends include the isolation, identification, characterisation, and activity of flavonoids and their potential health benefits. Bioinformatics information is also used to estimate economic potential and productivity. This article discusses current research, mechanisms of action, functions, and uses of flavonoids, predictions of flavonoids as potential anti-inflammatory agents, and future recommendations. Due to the antioxidant, anti-proliferative, anti-tumour, anti-microbial, estrogenic, acetylcholinesterase, and anti-inflammatory activities of flavonoids they are also used as therapeutics in cancer, cardiovascular diseases, neurodegenerative diseases, and other diseases. It also covers the mechanism of action of flavonoids, which highlights the role of flavonoids as kinase inhibitors and their effect on membrane-bound receptors. Tyrosinase is involved in several human pigmentation-related diseases, among which hyperpigmentation can be treated by using flavonoid-based drugs as tyrosinase inhibitors. This review will provide researchers in the discipline of medicinal chemistry with the opportunity to develop options, improve quality, and use various flavonoid derivatives and their conjugates as therapeutics and in the treatment of various diseases. © 2025 Bentham Science Publishers
Synthesis, crystallographic study, in silico and in vitro investigation of novel flavonol-amino acid conjugate as an anti-proliferative agent
(Elsevier B.V., 2025) Prerna Kumari; Pradeep Harish Kumar; Rakesh Kumar Gupta; Anima Tripathi; Pawan Kumar Dubey; Anuradha Ambasta; Jayhind Kumar Chauhan; Joydeb Goura; Abhijeet Kumar; Garima Tripathi
In this article, a flavonol-Aib conjugate; {(4-oxo-2-phenyl-4-H-chromen-3-yl-2-((start-butoxy-carbonyl) amino)-2-methyl-propanoate) (3A)} has been synthesized, purified and characterized through 1H and 13C NMR, mass spectrometry and X-ray crystallography. X-ray crystallography of these molecules revealed that this is a flavonol-Aib conjugate; there is no intramolecular hydrogen bond, while two intermolecular H-bonds occur between two molecules of flavonol-Aib conjugate, between O2 of C=O (flavonol ring) and H1 (Aib NH) is 2.183Å. This intermolecular interaction generates a stacked two-dimensional (2-D) structure. There are weak interactions between H3 of the flavonol-benzene ring and H18B of the tertiary Butyl-CH3 is 2.804Å., and the same H3 interaction with other molecules' H14 of phenyl of substituted flavonol is 2.332Å. The distance between O2 of C=O (flavonol ring) and H11 (other phenyl-substituted flavonol rings) is 2.610Å, giving a specific molecular conformation. A complete molecular structure investigation of the molecule shows that several inter- and intramolecular weak to strong interactions lead to a peculiar array of molecules in two and three dimensions. In silico studies, molecular docking via Auto doc vina reveals that flavonol with 2-aminoisobutyric acid conjugate, among conjugates of different amino acids (glycine, alanine, valine, leucine, Isoleucine), Aib conjugate shows highest binding affinity with CDC42 (-7.7), BCL2L1 (-8.9), GSK3B (-6.8), MAPK1 (-8.8), PPARG (-7.4), ICAM1 (-7.8), MMP9 (8.0), BCL2 (-8.9), ERBB2 (-9,0), HSP90A1 (9.5) gene. The result of in vitro studies exhibits remarkable inhibitory ability with IC50 values of 400 µg/ml. The overall outcome indicates that flavonol conjugated with 2-aminoisobutyric acid (Aib) can inhibit the growth of the MCF-7 cancer cell line by targeting multiple biological pathways. © 2025