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ABSTRACT
Title |
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Inhibiting Activity of 1,2,3-Triazole- Pyrimidine-Urea HybridsAgainst Esophageal Cancer: Theoretical Approach |
Authors |
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OYEBAMIJI Abel Kolawole, FADAREOlatomide A, SEMIRE Banjo |
Keywords |
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1,2,3-triazole-pyrimidine hybrids, DFT, QSAR, Molecular docking |
Issue Date |
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Sep 2019 |
Abstract |
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29 derivatives of 1,2,3-Triazole-Pyrimidine-Ureawere investigated for anti- Esophageal Canceractivities. Several molecular descriptors such as EHOMO(eV), ELUMO (eV), dipole moment (Debye), log P, molecular weight (amu), HBA, HBD, Vol and Ovality were obtained from the optimized compounds via B3LYP/6-31+G*. In addition, the QSAR model was developed using Gretl software and series of statistical analysis were calculated. The developed QSAR model was predictive and this was proved via Table 1. Furthermore, molecular docking study was executed with Esophagealcancer cell line (PDBID: 2leo); it was observed that A17 with binding energy of -9.1 kcal/molpossess ability to inhibit than other studied compounds. |
Page(s) |
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229-235 |
ISSN |
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0975-9492 |
Source |
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Vol. 10, No.9 |
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