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oai:ojs.www.eurjchem.com:article/1976 2020-12-31T04:46:12Z eurjchem:ART driver

In silico evaluation and docking studies of pyrazole analogs as potential autophagy modulators against pancreatic cancer cell line MIA PaCa-2 Mohamed, Hiba Hashim Mahgoub Hussien, Amna Bint Wahab Elrashid Mohammed Saeed, Ahmed Elsadig Mohammed QSAR Cancer Autophagy MIA PaCa-2 Molecular modeling Autophagy inhibitions A quantitative structure activity relationship (QSAR) model for a series of N-(1-benzyl-3,5-dimethyl-1H-pyrazole-4-yl) benzamide derivatives having autophagy inhibitory activities as potent anticancer agents was developed by the multiple linear regressions (MLR) method. In this study, previous compounds were used in the model development were divided into a set of fifteen compounds as training set and set of four compounds as test set. A model with high prediction ability and high correlation coefficients was obtained. This model showed r = 0.968, r2 = 0.937 and Q2 = 0.880, the QSAR model was also employed to predict the experimental compounds in an external test set, and to predict the activity of a new designed set of 3,5-dimethyl-4-substituted-pyrazole derivatives (1-15), result showed that compound 3 has the most promising inhibition activity (EC50 = 0.869 μM) against human pancreatic ductal adenocarcinoma cell MIA PaCa-2 compared to the reference chloroquine with (EC50 = 14 μM). Thus, the model showed good correlative and predictive ability. Docking studies was performed for designed compounds, docking analysis showed the best compound 1 with high docking affinity of -24.8616 kcal/mol. Atlanta Publishing House LLC 2020-09-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/1976 10.5155/eurjchem.11.3.187-193.1976 European Journal of Chemistry; Vol. 11 No. 3 (2020): September 2020; 187-193 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1976/pdf_1976 Copyright (c) 2020 Authors