Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT, QSAR and docking approaches

Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT, QSAR and docking approaches

Abstracts: This work used quantum chemical method via DFT to calculate molecular descriptors for the development of QSAR model to predict bioactivity (IC50- 50% inhibition concentration) of the selected 1, 2, 3-triazole-pyrimidine derivatives against receptor (human gastric cancer cell line, MGC-803...

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Bibliographic Details
Main Authors: Rhoda Oyeladun Oyewole, Abel Kolawole Oyebamiji, Banjo Semire
Format: Article
Language:English
Published: Elsevier 2020-05-01
Series:Heliyon
Subjects:
Theoretical chemistry
1, 2, 3-triazole-pyrimidine derivatives
Human gastric cancer cells (MGC-803)
Anticancer
Molecular descriptors
Ligand conformations
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844020307714

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http://www.sciencedirect.com/science/article/pii/S2405844020307714

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