QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors
This study presents a computational approach for designing potent compounds against breast cancer. A robust quantitative structure-activity relationship (QSAR) model, developed using genetic algorithms and multilinear regression analysis, predicts chemical activity (pGI50) against breast cancer rece...
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| Format: | Article |
| Language: | English |
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Iranian Chemical Science and Technologies Association
2024-04-01
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| Series: | Journal of Chemistry Letters |
| Subjects: | |
| Online Access: | https://www.jchemlett.com/article_187161_9e11dbad6e377f8bc2aaadc446f85d36.pdf |
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| _version_ | 1849704415507775488 |
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| author | Auwal Isa Adamu Uzairu umar Umar Muhammad Tukur Ibrahim Abdullahi Umar |
| author_facet | Auwal Isa Adamu Uzairu umar Umar Muhammad Tukur Ibrahim Abdullahi Umar |
| author_sort | Auwal Isa |
| collection | DOAJ |
| description | This study presents a computational approach for designing potent compounds against breast cancer. A robust quantitative structure-activity relationship (QSAR) model, developed using genetic algorithms and multilinear regression analysis, predicts chemical activity (pGI50) against breast cancer receptors. The model's reliability is validated with external metrics, emphasizing precision and strong relationships. Molecular docking investigations explore interactions between 2,4-diphenyl indenol [1,2-b] pyridinol derivatives and breast cancer receptors (2RMJ, 4OAR, 4RDH, 3ERT). Remarkable binding patterns are observed, insinuating at potential DNA gyrase inhibition. The compound's molecular properties and descriptors offer valuable insights into physicochemical characteristics, druglikeness, and potential pharmacological behavior. These findings contribute to drug design and development for personalized breast cancer therapy.This research integrates computational methodologies with experimental data, paving the way for effective and targeted breast cancer treatments. The study emphasizes the potential of computational analysis to enhance precision and efficacy in breast cancer treatment strategies. |
| format | Article |
| id | doaj-art-216365e66b1c423c986367e77f27ffb8 |
| institution | DOAJ |
| issn | 2821-0123 2717-1892 |
| language | English |
| publishDate | 2024-04-01 |
| publisher | Iranian Chemical Science and Technologies Association |
| record_format | Article |
| series | Journal of Chemistry Letters |
| spelling | doaj-art-216365e66b1c423c986367e77f27ffb82025-08-20T03:16:46ZengIranian Chemical Science and Technologies AssociationJournal of Chemistry Letters2821-01232717-18922024-04-0151445710.22034/jchemlett.2024.424800.1146187161QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptorsAuwal Isa0Adamu Uzairu1umar Umar2Muhammad Tukur Ibrahim3Abdullahi Umar4Department of Chemistry faculty of science Yobe state UniversityDepartment of Chemistry, Ahmadu Bello University, Zariachemistry department, faculty of science. yobe state universityDepartment of Chemistry Ahamadu, Bello University, P.M.B.1044, Zaria, NigeriaDepartment of chemistry, Faculty of physical sciences, Ahmadu Bello University, Zaria, Kaduna, NigeriaThis study presents a computational approach for designing potent compounds against breast cancer. A robust quantitative structure-activity relationship (QSAR) model, developed using genetic algorithms and multilinear regression analysis, predicts chemical activity (pGI50) against breast cancer receptors. The model's reliability is validated with external metrics, emphasizing precision and strong relationships. Molecular docking investigations explore interactions between 2,4-diphenyl indenol [1,2-b] pyridinol derivatives and breast cancer receptors (2RMJ, 4OAR, 4RDH, 3ERT). Remarkable binding patterns are observed, insinuating at potential DNA gyrase inhibition. The compound's molecular properties and descriptors offer valuable insights into physicochemical characteristics, druglikeness, and potential pharmacological behavior. These findings contribute to drug design and development for personalized breast cancer therapy.This research integrates computational methodologies with experimental data, paving the way for effective and targeted breast cancer treatments. The study emphasizes the potential of computational analysis to enhance precision and efficacy in breast cancer treatment strategies.https://www.jchemlett.com/article_187161_9e11dbad6e377f8bc2aaadc446f85d36.pdfbreast cancer (bc)protein data bankmolecular descriptorlee-yang-parr hybrid (b3lyp)concordant correlation coefficient (ccc) |
| spellingShingle | Auwal Isa Adamu Uzairu umar Umar Muhammad Tukur Ibrahim Abdullahi Umar QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors Journal of Chemistry Letters breast cancer (bc) protein data bank molecular descriptor lee-yang-parr hybrid (b3lyp) concordant correlation coefficient (ccc) |
| title | QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors |
| title_full | QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors |
| title_fullStr | QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors |
| title_full_unstemmed | QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors |
| title_short | QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors |
| title_sort | qsar docking and pharmacokinetic studies of 2 4 diphenyl indenol 1 2 b pyridinol derivatives targeting breast cancer receptors |
| topic | breast cancer (bc) protein data bank molecular descriptor lee-yang-parr hybrid (b3lyp) concordant correlation coefficient (ccc) |
| url | https://www.jchemlett.com/article_187161_9e11dbad6e377f8bc2aaadc446f85d36.pdf |
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