Dataset on the DFT-QSAR, and docking approaches for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against human esophageal carcinoma (EC-109)

Data in Brief
Rhoda Oyeladun AdegokeBanjo Semire

Abstract

The investigation of the novel hybrid, 1, 2, 3-triazole moiety combined with pyrimidine derivatives against human esophageal carcinoma is an unexplored field of theoretical/computational chemistry. Also, the development of new drugs still remains a major challenge, cost-intensive and time-consuming, thus making the computational approach now a hot topic due to its ability to hasten up and aid the process of drug designs. Here, the use of the quantum chemical method via density functional theory (DFT) was employed in calculating molecular descriptors for developing the quantitative structure-activity relation (QSAR) model which predicts bioactivity of the selected 1, 2, 3-triazole-pyrimidine derivatives. Quantum chemical method implemented in Spartan 14, was used in calculating the molecular descriptors. The obtained results were imputed into Gretl and SPSS (software package for social sciences) to generate a novel QSAR model equation for human esophageal carcinoma (EC-109) through multiple linear regression. The relationship between the experimental and predicted inhibition efficiency (IC50) of 1,2,3-triazole-pyrimidine with EC-109 was calculated which gives good correlation results. QSAR was validated using CV.R2 and R ...Continue Reading

References

Mar 12, 2002·Virus Research·Esteban DomingoCristina Escarmis
Nov 15, 2006·Journal of Clinical Pharmacology·Robert L WalskyR Scott Obach
Nov 17, 2007·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Yovani Marrero PonceEduardo A Castro
Apr 2, 2010·European Journal of Medicinal Chemistry·Heba T Abdel-MohsenHoda I El Diwani
Sep 3, 2014·European Journal of Medicinal Chemistry·Li-Ying MaHong-Min Liu
Jan 1, 2002·Journal of Virology·Esteban Domingo

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Software Mentioned

Autodock tool
Spartan
autodock
Autodock Vina
Discovery
DFT
Pymol
Gretl
Discovery studio

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