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_aEda Roselle E. Solivio.
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_aQuantitative structure-activity relationship (QSAR) study of phloroglucinol derivatives as an anti-proliferative agent against human microvascular endothelial against human microvascular endothelial cell (HMEC-1) line /
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_cEda Roselle E. Solivio.
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_cJune 2022.46
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_a62 pp.
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_aThesis: (Bachelor of Science in Chemistry) - Pamantasan ng Lungsod ng Maynila, 2022.
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_aABSTRACT: This study entails the envistigation of the Quantitative Structure-Activity Relationship (QSAR) of 14 phlorglucinol derivatives isolated Hypericum empetrifolium Wiild and their antiproliferative activity against Human Microvascular Endothelial Cell lin. Using the software Schrodinger Canvas, a total of 589 topological and physiochemical descriptors by means of the Multiple Linear Regression (MLR) method. The generated QSAR model contained three significant descriptors; Eccentric (DECC), topological charge index of order 5 (GG15), and the reciprocal distance Randic-like index (RCHI). An internal validation inclusive of the training set was done to evaluate the model in terms of SD, RMSE, R2, Q2, difference between R2, Q2, difference between R2 and Q2 and r-pearson. Only Model 104 passed the threshold values in the criteria among the total 850 models generated. An external validation was also done to ascertain model reliability with respect to the Golbraikh and Tropsha criteria. The cross validated Q2 and R2 were manually calculated through Microsoft Excel and yielded values of 0.84715 and 0.69559 respectively. Both the internal and external validation criteria were met by model 104, which implies that model 104 has reliable predictability.
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