Ira Vianca M. Vergara. 4 0
Quantitative structure-activity relationship (QSAR) of anticancer activity of allylthiopyridazine derivatives against human breast cancer (MCF-7 cell line) / 6 6 Ira Vianca M. Vergara. - - - 58 pp. 28 cm. - - - - - . - . - 0 . - . - 0 .
Thesis: (Bachelor of Science in Chemistry) _ Pamantasan ng Lungsod ng Maynila, 2022.
5
ABSTRACT: Breast cancer is the most prevalent type of cancer among women. The allyl into group present in garlic compounds has been utilized to produce new molecules (allylthioaralkylthiopyridazines). These newly synthesized compounds appear to inhibit the development of MCF-7 cells. This work explored the 2D Quantitative Structure-Activity Relationship (QSAR) and anticancer activity of allythioaralkylthiopyridazine derivatives against the MCF-7 cell line. The Schrodinger Canvas was used to calculate 589 descriptors from the physicochemical and topological descriptors. The MLR based QSAR model created has two (2) descriptors with the greatest impact on anticancer activity. Using the Schrodinger Canvas and MLRPlusValidation 1.3 software, an internal and external validation technique was executed and evaluated for both the training and test sets. Standard deviation, root-mean-square error (RMSE), the correlation coefficient for the training set (R2), the correlation coefficient for the best test set (Q2), the difference between R2 and Q2, and the difference between Q2, and the difference between Q2 and r-Pearson were examined. Models 67 and 321 had the greatest results for internal validation since it met the minimum criterion for internal validation. Then, external procedures, including the Goldraikh and Tropsha criteria and leave-one-out cross validation, were implemented (LOOCV). Models 67 and 321 passed the criteria for internal validation but failed the Q2 criterion for Golbraikh and Tropsha and the LOOCV.
5
2 = =
2
2 --0------
6 --0-- 2 --------
0 2 --
--20------
--------20--
--------20--
----2
/ 2
/ 2
/
/
Quantitative structure-activity relationship (QSAR) of anticancer activity of allylthiopyridazine derivatives against human breast cancer (MCF-7 cell line) / 6 6 Ira Vianca M. Vergara. - - - 58 pp. 28 cm. - - - - - . - . - 0 . - . - 0 .
Thesis: (Bachelor of Science in Chemistry) _ Pamantasan ng Lungsod ng Maynila, 2022.
5
ABSTRACT: Breast cancer is the most prevalent type of cancer among women. The allyl into group present in garlic compounds has been utilized to produce new molecules (allylthioaralkylthiopyridazines). These newly synthesized compounds appear to inhibit the development of MCF-7 cells. This work explored the 2D Quantitative Structure-Activity Relationship (QSAR) and anticancer activity of allythioaralkylthiopyridazine derivatives against the MCF-7 cell line. The Schrodinger Canvas was used to calculate 589 descriptors from the physicochemical and topological descriptors. The MLR based QSAR model created has two (2) descriptors with the greatest impact on anticancer activity. Using the Schrodinger Canvas and MLRPlusValidation 1.3 software, an internal and external validation technique was executed and evaluated for both the training and test sets. Standard deviation, root-mean-square error (RMSE), the correlation coefficient for the training set (R2), the correlation coefficient for the best test set (Q2), the difference between R2 and Q2, and the difference between Q2, and the difference between Q2 and r-Pearson were examined. Models 67 and 321 had the greatest results for internal validation since it met the minimum criterion for internal validation. Then, external procedures, including the Goldraikh and Tropsha criteria and leave-one-out cross validation, were implemented (LOOCV). Models 67 and 321 passed the criteria for internal validation but failed the Q2 criterion for Golbraikh and Tropsha and the LOOCV.
5
2 = =
2
2 --0------
6 --0-- 2 --------
0 2 --
--20------
--------20--
--------20--
----2
/ 2
/ 2
/
/