In silico inhibition study of phytocompounds derived from Bryophyllum pinnatum, Cassia sieberiana, Cassia tora and Tamarindus indica against breast cancer proteins
Paper Details
In silico inhibition study of phytocompounds derived from Bryophyllum pinnatum, Cassia sieberiana, Cassia tora and Tamarindus indica against breast cancer proteins
Abstract
Breast cancer is a type of cancer that originates in the cells of the breast tissues. B. pinnatum, C. sieberiana, C. tora and T. indica are the four medicinal plants whose phytochemicals were used for this In silico study. In this study, eight different ligands were evaluated for their interactions with the human epidermal growth factor 2 (HER2) protein (PDB ID: 3pp0). The ligands, including Apigenin, Bryophyllin A, Catechin, Emodin, Islandicin, Quercetin, Sitosterol, and Taxifolin, were assessed based on binding scores and hydrogen bond interactions. Among these ligands, Apigenin exhibited the highest binding score (- 6.5 kcal/mol), indicating its strong binding affinity to the HER2 protein. Bryophyllin A also displayed a significant binding score (- 6.3 kcal/mol) and formed a hydrogen bond with Met 901. Catechin, while having a slightly lower binding score (- 5.9 kcal/mol), engaged in hydrogen bonds with Ser 728, Arg 849, and Asn 850. Emodin, Quercetin, and Taxifolin demonstrated moderate binding scores (- 6.2, – 6.4, and – 6.0 kcal/mol, respectively) and formed hydrogen bonds with Asp 863 and Met 801. Islandicin formed a hydrogen bond with Gly 787 and Leu 786, with a binding score of – 6.1 kcal/mol. Sitosterol exhibited the lowest binding score (- 5.3 kcal/mol) but still established a hydrogen bond with Asp 863 and Met 801. Overall, Apigenin and Bryophyllin A emerged as the most promising ligands due to their strong binding affinities and specific hydrogen bond interactions with HER2. However, experimental validation is essential to confirm these findings and explore their potential as inhibitors or modulators of HER2. Furthermore, all ligands were successfully docked to the active sites of the HER2 protein, indicating their potential relevance in targeting HER2-related pathways. Importantly, the ligands exhibited favorable pharmacokinetic properties with no violations, except for Sitosterol, which showed minor violations in Lipinski, Ghose, Egan, and Muegge’s rules.
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H. S. Gadanya, M. N. Nuhu, M. Muhammad, I. Y. Habib (2024), In silico inhibition study of phytocompounds derived from Bryophyllum pinnatum, Cassia sieberiana, Cassia tora and Tamarindus indica against breast cancer proteins; IJBB, V18, N3, June, P11-20
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