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QSAR/ANN approaches and molecular docking applied to calcium channel blockers

Year 2024, , 1 - 16, 02.12.2024

Siham Aggoun , Salah Belaıdı , Lazhar Bouchlaleg , Hassan Nour , Oussama Abchır , Samir Chtita , Muneerah Almogren , Majdi Hochlaf

https://doi.org/10.33435/tcandtc.1319350

Abstract

Artificial neural networks (ANN) are very useful for predicting biological activities in QSAR studies. ANNs allow the study of complex and nonlinear SAR. We use ANN and MLR methods to generate QSAR models for Calcium Channel Blockers activity of a series of 1,4-dihydropyridines. Molecular descriptors were calculated by using DFT method at the B3LYP/6-31G+ (d, p) level. Statistical analyzes show that the predicted values of the activities are in excellent agreement with the experimental results. Molecular docking studies have been performed, in order to re-estimate the activity of molecules as CCBs by analyzing their binding energies and mutual interaction types.

Keywords

dihydropyridine Calcium Channel Blockers QSAR DFT ANN MLR

References

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Year 2024, , 1 - 16, 02.12.2024

Siham Aggoun , Salah Belaıdı , Lazhar Bouchlaleg , Hassan Nour , Oussama Abchır , Samir Chtita , Muneerah Almogren , Majdi Hochlaf

https://doi.org/10.33435/tcandtc.1319350

Abstract

References

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There are 62 citations in total.

Details

Primary Language English
Subjects Physical Chemistry (Other)
Journal Section Research Article
Authors

Siham Aggoun 0009-0006-5662-2951

Salah Belaıdı 0000-0002-6949-4518

Lazhar Bouchlaleg 0009-0008-4803-4409

Hassan Nour 0000-0002-0736-7337

Oussama Abchır 0000-0001-9183-6951

Samir Chtita 0000-0003-2344-5101

Muneerah Almogren 0000-0002-7258-2316

Majdi Hochlaf 0000-0002-4737-7978

Early Pub Date May 21, 2024
Publication Date December 2, 2024
Submission Date June 24, 2023
Published in Issue Year 2024

Cite

APA Aggoun, S., Belaıdı, S., Bouchlaleg, L., Nour, H., et al. (2024). QSAR/ANN approaches and molecular docking applied to calcium channel blockers. Turkish Computational and Theoretical Chemistry, 8(4), 1-16. https://doi.org/10.33435/tcandtc.1319350
AMA Aggoun S, Belaıdı S, Bouchlaleg L, Nour H, Abchır O, Chtita S, Almogren M, Hochlaf M. QSAR/ANN approaches and molecular docking applied to calcium channel blockers. Turkish Comp Theo Chem (TC&TC). December 2024;8(4):1-16. doi:10.33435/tcandtc.1319350
Chicago Aggoun, Siham, Salah Belaıdı, Lazhar Bouchlaleg, Hassan Nour, Oussama Abchır, Samir Chtita, Muneerah Almogren, and Majdi Hochlaf. “QSAR/ANN Approaches and Molecular Docking Applied to Calcium Channel Blockers”. Turkish Computational and Theoretical Chemistry 8, no. 4 (December 2024): 1-16. https://doi.org/10.33435/tcandtc.1319350.
EndNote Aggoun S, Belaıdı S, Bouchlaleg L, Nour H, Abchır O, Chtita S, Almogren M, Hochlaf M (December 1, 2024) QSAR/ANN approaches and molecular docking applied to calcium channel blockers. Turkish Computational and Theoretical Chemistry 8 4 1–16.
IEEE S. Aggoun, S. Belaıdı, L. Bouchlaleg, H. Nour, O. Abchır, S. Chtita, M. Almogren, and M. Hochlaf, “QSAR/ANN approaches and molecular docking applied to calcium channel blockers”, Turkish Comp Theo Chem (TC&TC), vol. 8, no. 4, pp. 1–16, 2024, doi: 10.33435/tcandtc.1319350.
ISNAD Aggoun, Siham et al. “QSAR/ANN Approaches and Molecular Docking Applied to Calcium Channel Blockers”. Turkish Computational and Theoretical Chemistry 8/4 (December 2024), 1-16. https://doi.org/10.33435/tcandtc.1319350.
JAMA Aggoun S, Belaıdı S, Bouchlaleg L, Nour H, Abchır O, Chtita S, Almogren M, Hochlaf M. QSAR/ANN approaches and molecular docking applied to calcium channel blockers. Turkish Comp Theo Chem (TC&TC). 2024;8:1–16.
MLA Aggoun, Siham et al. “QSAR/ANN Approaches and Molecular Docking Applied to Calcium Channel Blockers”. Turkish Computational and Theoretical Chemistry, vol. 8, no. 4, 2024, pp. 1-16, doi:10.33435/tcandtc.1319350.
Vancouver Aggoun S, Belaıdı S, Bouchlaleg L, Nour H, Abchır O, Chtita S, Almogren M, Hochlaf M. QSAR/ANN approaches and molecular docking applied to calcium channel blockers. Turkish Comp Theo Chem (TC&TC). 2024;8(4):1-16.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)