1, 2, 3, 4, 6-Pentagalloyl glucose of Pistacia lentiscus can inhibit the replication and transcription processes and viral pathogenesis of SARS-COV-2. (October 2022)

• Record Type: Journal Article
• Authors: Samandar, Farzaneh; Amiri Tehranizadeh, Zeinab; Saberi, Mohammad Reza; Chamani, Jamshidkhan
• Is Part Of: Molecular and cellular probes. Volume 65(2022)
• Publication Date: 2022-10
• Subjects: SARS-COV-2 -- 1, 2, 3, 4, 6-Pentagalloyl glucose -- Molecular docking -- Molecular Dynamic simulation -- PCA -- Pistacia sp.; Molecular probes -- Diagnostic use -- Periodicals; Pathology, Cellular -- Technique -- Periodicals; Cell Biology -- Periodicals; Molecular Biology -- Periodicals; Sondes moléculaires -- Utilisation diagnostique -- Périodiques; Cytopathologie -- Technique -- Périodiques; 572
• DOI: 10.1016/j.mcp.2022.101847
• Languages: English
• ISSNs: 0890-8508

Abstract

Abstract: SARS-COV-2 stands as the source of the most catastrophic pandemic of this century, known as COVID-19. In this regard, we explored the effects of five Pistacia sp. active ingredients on the most crucial targets of SARS-COV-2, including 3CLpro, PLpro, RdRp, helicase, NSP15, and E protein. The results of molecular docking determined 1, 2, 3, 4, 6-pentagalloyl glucose (PG) as the most effective compound of Pistacia sp, which also confirmed its excellent binding affinities and stable interactions with helicase (−10.76 kcal/mol), RdRp (−10.19 kcal/mol), E protein (−9.51 kcal/mol), and 3CLpro (−9.47 kcal/mol). Furthermore, MD simulation was conducted to investigate the stability of all complexes throughout a 100 ns. In contrast to PLpro and NSP15, the analyses of Lennard-Jones potential, RMSDas, PCA, and SASA verified the ability of PG in forming stable and adequate interactions with RdRp, helicase, 3CLpro, and E protein due to standing as an effective inhibitor among the six targets, these data proposed the capability of PG, the most important compound of Pistacia sp., in inducing antiviral, anti-inflammatory, and antioxidant impacts on RdRp, helicase, 3CLpro, and E protein. Therefore, the possibility of inhibiting the replication and transcription processes and viral pathogenesis of SARS-COV-2 may be facilitated through the application of PG. Highlights: We studied the effect of Pistacia sp 's active ingredients on the prime protein targets in inhibiting SARS-COV-2. The interactions between Pistacia sp 's compounds and the proteins of SARS-COV-2 are studied using bioinformatic analyses. The results have suggested that 1, 2, 3, 4, 6-pentagalloyl glucose (PG) can be potential candidates for inhibiting SARS-COV-2 .