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

Fatema Tuz Zohora; Joya Rani Mitra; Baby Nasrin Eira; Rumana Mahtarin

Authors

Fatema Tuz Zohora University of Asia Pacific, Department of Pharmacy, 74/A Green Rd, Dhaka 1205, Bangladesh https://orcid.org/0000-0002-6087-0425
Joya Rani Mitra Primeasia University, Department of Pharmacy, Banani-1213, Dhaka, Bangladesh https://orcid.org/0000-0003-4035-3153
Baby Nasrin Eira Primeasia University, Department of Pharmacy, Banani-1213, Dhaka, Bangladesh https://orcid.org/0000-0001-7570-5556
Rumana Mahtarin The Red Green Research Centre, Division of Infectious Diseases and Division of Computer Aided Drug Design, BICCB, Tejgaon, Dhaka, Bangladesh https://orcid.org/0000-0001-9764-5443

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

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