| Full text | |
| Author(s): |
de Angelo, Rafaela Molina
[1]
;
Almeida, Michell de Oliveira
[2]
;
de Paula, Heberth
[1, 3]
;
Honorio, Kathia Maria
[1, 2]
Total Authors: 4
|
| Affiliation: | [1] Univ Sao Paulo, Sch Arts Sci & Humanities EACH, BR-03828000 Sao Paulo - Brazil
[2] Fed Univ ABC UFABC, Ctr Nat & Human Sci CCNH, BR-09210580 Santo Andre - Brazil
[3] Fed Univ Espirito Santo CCENS, Ctr Exact Nat & Hlth Sci, Dept Pharm & Nutr, Campus Alegre, BR-29500000 Alegre - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; v. 19, n. 12 DEC 2018. |
| Web of Science Citations: | 1 |
| Abstract | |
HER-2 and EGFR are biological targets related to the development of cancer and the discovery and/or development of a dual inhibitor could be a good strategy to design an effective drug candidate. In this study, analyses of the chemical properties of a group of substances having affinity for both HER-2 and EGFR were carried out with the aim of understanding the main factors involved in the interaction between these inhibitors and the biological targets. Comparative analysis of molecular interaction fields (CoMFA) and comparative molecular similarity index analysis (CoMSIA) techniques were applied on 63 compounds. From CoMFA analyses, we found for both HER-2 (r(2) calibration = 0.98 and q(cv)(2) = 0.83) and EGFR (r(2) calibration = 0.98 and q(cv)(2) = 0.73) good predictive models. Good models for CoMSIA technique have also been found for HER-2 (r(2) calibration = 0.92 and q(cv)(2) = 0.74) and EGFR (r(2) calibration = 0.97 and q(cv)(2) = 0.72). The constructed models could indicate some important characteristics for the inhibition of the biological targets. New compounds were proposed as candidates to inhibit both proteins. Therefore, this study may guide future projects for the development of new drug candidates for the treatment of breast cancer. (AU) | |
| FAPESP's process: | 16/24524-7 - STRUCTURAL ANALYSIS AND MOLECULAR MODELING STUDIES FOR NATURAL AND SYNTHETIC LIGANTS RELATED TO NEGLECTED DISEASES |
| Grantee: | Kathia Maria Honorio |
| Support type: | Regular Research Grants |
| FAPESP's process: | 16/18840-3 - Applying transfer learning techniques and ontologies to QSAR regression models |
| Grantee: | Patrícia Rufino Oliveira |
| Support type: | Research Grants - Research Partnership for Technological Innovation - PITE |
| FAPESP's process: | 18/06680-7 - Application of ontologies in computational medicinal chemistry studies and relations between chemical structure and biological activity |
| Grantee: | Rafaela Molina de Angelo |
| Support type: | Scholarships in Brazil - Master |