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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

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

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Библиографические подробности
Опубликовано в: :Heliyon
Главные авторы: Oyewole, Rhoda Oyeladun, Oyebamiji, Abel Kolawole, Semire, Banjo
Формат: Artigo
Язык:Inglês
Опубликовано: Elsevier 2020
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC7243141/
https://ncbi.nlm.nih.gov/pubmed/32462084
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.heliyon.2020.e03926
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