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10.1016/j.jtcme.2021.05.001 http://scihub22266oqcxt.onion/10.1016/j.jtcme.2021.05.001 34026584!8126476!34026584     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=34026584&cmd=llinks): Failed to open stream: HTTP request failed! 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Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies |pdf=|usr=}}{{34026584}} gab.com Text Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies JO: J Tradit Complement Med http://www.kidney.de/pget.php?&tw=1&pmid=34026584 #FOAvip BACKGROUND AND AIM: The discovery of drugs capable of inhibiting SARS-CoV-2 is a priority for human beings due to the severity of the global health pandemic caused by COVID-19. To this end, natural products can provide therapeutic alternatives that could be employed as an effective safe treatment for COVID-19. EXPERIMENTAL PROCEDURE: Twelve compounds were isolated from the aerial parts of C. officinalis L. and investigated for their inhibitory activities against SARS-CoV-2 M(pro) compared to its co-crystallized N3 inhibitor using molecular docking studies. Furthermore, a 100 ns MD simulation was performed for the most active two promising compounds, Calendulaglycoside A (SAP5) and Osteosaponin-I (SAP8). RESULTS AND CONCLUSION: At first, molecular docking studies showed interesting binding scores as compared to the N3 inhibitor. Calendulaglycoside A (SAP5) achieved a superior binding than the co-crystallized inhibitor indicating promising affinity and intrinsic activity towards the M(pro) of SARS-CoV-2 as well. Moreover, findings illustrated preferential stability for SAP5 within the M(pro) pocket over that of N3 beyond the 40 ns MD simulation course. Structural preferentiality for triterpene-M(pro) binding highlights the significant role of 17beta-glucosyl and carboxylic 3alpha-galactosyl I moieties through high electrostatic interactions across the MD simulation trajectories. Furthermore, this study clarified a promising SAR responsible for the antiviral activity against the SARS-CoV-2 M(pro) and the design of new drug candidates targeting it as well. The above findings could be promising for fast examining the previously isolated triterpenes both pre-clinically and clinically for the treatment of COVID-19. Twit Text FOAVip Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies ????J Tradit Complement Med http://www.kidney.de/pget.php?&tw=1&pmid=34026584 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34026584 #FOAvip English Wikipedia <ref>{{Cite pmid|34026584}}</ref> Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies #MMPMID34026584 Zaki AA; Ashour A; Elhady SS; Darwish KM; Al-Karmalawy AA J Tradit Complement Med 2022[Jan]; 12 (1): 16-34 PMID34026584show ga BACKGROUND AND AIM: The discovery of drugs capable of inhibiting SARS-CoV-2 is a priority for human beings due to the severity of the global health pandemic caused by COVID-19. To this end, natural products can provide therapeutic alternatives that could be employed as an effective safe treatment for COVID-19. EXPERIMENTAL PROCEDURE: Twelve compounds were isolated from the aerial parts of C. officinalis L. and investigated for their inhibitory activities against SARS-CoV-2 M(pro) compared to its co-crystallized N3 inhibitor using molecular docking studies. Furthermore, a 100 ns MD simulation was performed for the most active two promising compounds, Calendulaglycoside A (SAP5) and Osteosaponin-I (SAP8). RESULTS AND CONCLUSION: At first, molecular docking studies showed interesting binding scores as compared to the N3 inhibitor. Calendulaglycoside A (SAP5) achieved a superior binding than the co-crystallized inhibitor indicating promising affinity and intrinsic activity towards the M(pro) of SARS-CoV-2 as well. Moreover, findings illustrated preferential stability for SAP5 within the M(pro) pocket over that of N3 beyond the 40 ns MD simulation course. Structural preferentiality for triterpene-M(pro) binding highlights the significant role of 17beta-glucosyl and carboxylic 3alpha-galactosyl I moieties through high electrostatic interactions across the MD simulation trajectories. Furthermore, this study clarified a promising SAR responsible for the antiviral activity against the SARS-CoV-2 M(pro) and the design of new drug candidates targeting it as well. The above findings could be promising for fast examining the previously isolated triterpenes both pre-clinically and clinically for the treatment of COVID-19. äCalendulaglycoside A showing potential activity against SARS-CoV-2 mai(epmc).pdf DeepDyve Pubget Overpricing