Jurnal Ilmiah Berkala: Sains dan Terapan Kimia
Vol 16, No 2 (2022)

Development of QSAR Model of Caffeic Acid Phenethyl Ester as Anti-Cancer HT-29

Uripto Trisno Santoso (Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Lambung Mangkurat)



Article Info

Publish Date
31 Jul 2022

Abstract

Caffeic Acid Phenethyl Ester (CAPE) compounds are potentially colorectal anticancer drugs. QSAR (Quantitative Structure-Activity Relationship) research on the CAPE compound class has been carried out, but the model in the previous study did not meet the goodness of fit criteria. The development of the CAPE compound QSAR model as a colorectal anticancer was carried out to obtain a model that meets the goodness of fit criteria and is valid. Eighteen CAPE compounds were used to build the QSAR model using the Multiple Linear Regression (MLR) technique. The descriptor selection was carried out using the backward elimination method and the validation test using the internal leave one out (LOO) cross-validation. The results showed that the QSAR model with four descriptors, namely MDEC22, MDEC23, JGI1, and molecular weight (BM), met the goodness of fit and Q2(LOO) criteria. The development of the QSAR model by adding the LogP descriptor resulted in the QSAR 5 descriptor model with higher goodness of fit level than the QSAR model without the LogP descriptor. Both of these QSAR models have the potential to be used as predictors in the development of a new class of CAPE compounds as anticancer agents against HT-29 cells.

Copyrights © 2022






Journal Info

Abbrev

jstk

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry

Description

Sains dan Terapan Kimia (Jurnal Ilmiah Berkala) published scientific articles in the Chemistry field which include, but not limited to, research in chemistry, theoretical chemistry, chemistry education, and applied chemistry. This journal also published review articles about the development of ...