GET THE APP

2D QSAR Study of Imidazothiazole-Propenones Derivatives as Potential Anticancer Agents by DFT-QSAR Models | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

ilbet

süperbetin giriş

All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission Systemof respective journal.

agariookey oyna istanbul okey

Abstract

2D QSAR Study of Imidazothiazole-Propenones Derivatives as Potential Anticancer Agents by DFT-QSAR Models

Author(s): Lafridi Hind, Hanane Zaki, Hsaine Zgou, Mohammed Bouachrine

A series of Imidazo-propenones were evaluated for their cytotoxic effects against human cancer cell lines A549 (lung adenocarcinoma epithelial cell line). Quantitative Structure-Activity Relationship (QSAR) has been investigated in a series of 23 imidazothiazole-prop-2-en-1-one derivatives to correlate the activities and structures, using DFT and 2D-QSAR. The compounds were obtained by molecular descriptors encoding a small part of the whole chemical information of the molecule. The principal component analysis PCA; linear (Multiple linear regressions (MLR)); nonlinear (artificial neural network); and the regression partial least squares (PLS) models were used to relate the structural features to their reported activities. The ANN model was tested by leave-one-out-cross-validation reliably and unbiasedly estimates prediction errors, also to assess the significance of the model and to predict biological activities of other novel compounds. In this work, the results obtained indicate that our proposed models constituted of relevant descriptors. It is worth noting that such combination of several calculated parameters for the drugs structures obtained could be useful for the development of newer chemotherapeutic agents.


Full-Text PDF

rokettube brazzers

Turkish dental care is known to be affordable compared to other countries. If you want an affordible dentist Turkey, check out periodonta. It is heavily recommended for dental patients visiting Turkey