Molecular docking study of selected phytochemicals from genus Haplophyllum (Rutaceae) against SARS-CoV-2 N protein


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Keywords:

Haplophyllum, Phytochemicals, SARS-CoV-2 N Protein, AutoDock Vina

Abstract

Experts all over the world are attempting to develop efficient medications and a vaccine to combat COVID-19. Keeping this in mind, the purpose of this study was to look into the potential of various phytochemicals as candidate inhibitors of the SARS-CoV-2 N protein. A total of 78 bioactive phytochemicals from the genus Haplophyllum were compiled and converted to 3D structures as test ligand molecules against SAR-CoV-2 N protein using the AutoDockVina program. Among the phytochemicals examined in this study, lignin, daurinol glucoside, and isorhamnetin 3-rutinoside showed binding affinity values of -11.3 kcal/mol and -9.7 kcal/mol, respectively. The binding affinity of apigenin 7-glucoside, haplomyrtoside, isodaurinol, and taiwanin C was -9.5 kcal/mol. According to the findings of this study, these phytochemicals could be potential candidates against SARS-CoV-2 N protein based on their interaction pattern, binding affinity, and binding poses.

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Published

2022-12-28

How to Cite

Zohora, F. T., Mitra, J. R., Eira, B. N., & Mahtarin, R. (2022). Molecular docking study of selected phytochemicals from genus Haplophyllum (Rutaceae) against SARS-CoV-2 N protein. Life in Silico, 1(1), 1–7. Retrieved from https://life-insilico.com/index.php/pub/article/view/1

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Research Article