Please use this identifier to cite or link to this item: http://localhost:8080/xmlui/handle/123456789/3632
Title: IN-SILICO MOLECULAR DOCKING AND ADMET PREDICTIONS OF PYRIDO[2,3-D]PYRIMIDINE-2,4(1H,3H)-DIONE ANALOGUES AS PROMISING ANTIMICROBIAL, ANTIOXIDANT AND ANTICANCER AGENTS
Authors: Sivanandhan, M
Parasuraman, A
Keywords: ADMET properties
anticancer activity
antioxidant
apoptosis
molecular docking
Pyrido[2,3-d]pyrimidine
Issue Date: 2023
Publisher: Taylor and Francis Ltd.
Abstract: Pyridopyrimidine are heterocyclic molecules enclosing fused pyridine and pyrimidine rings. Owing to its fascinating core structure and pharmacological applications a series of 7-([1,1′-biphenyl]-4-yl)-5-arylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-diones were synthesized and characterized using IR, 1H, 13C NMR and Mass spectral techniques. The antibacterial, antioxidant and anticancer activities were investigated for the synthesized compound 5a-5f. Compounds with electron-donating groups showed excellent free radical scavenging activity. Halogen-substituted compounds showed more potent antimicrobial and anticancer activity than other derivatives in comparison with their respective standards. Based on the IC50 value obtained from anticancer activity, 5c was further analyzed for apoptosis by AO/EB staining method. The findings suggested early apoptosis in the MCF-7 cell line. Molecular Docking studies of the synthesized compounds were performed with Kinase 1 inhibitors (PDB id: 2YEX), 5c exposed good docking results with minimum binding energy. Further, these compounds were acknowledged as orally active drug candidates from in-silico ADMET studies. Computational analysis supports biological findings indicating compound 5c as a promising anticancer agent against the human breast cancer MCF-7 cell line.
URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-85151430680&doi=10.1080%2f10406638.2023.2191973&origin=inward&txGid=bde7f85f7027a9a3a1c1dea9c04cbf91
ISSN: 10406638
Appears in Collections:National Journals



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