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10.1080/07391102.2021.1936183 http://scihub22266oqcxt.onion/10.1080/07391102.2021.1936183 34151733!ä!34151733 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 247.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (20): 9885-9896 Nephropedia Template TP {{tp|p=34151733|t=2022. Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches |pdf=|usr=}}{{34151733}} gab.com Text Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=34151733 #FOAvip COVID-19 caused by SARS-CoV-2 is responsible for the deaths of millions of people worldwide. It is having devastating effects on the people of all countries. In this regard, the phytochemicals of medicinal plants could be explored to prevent this disease. M. oleifera is a miracle plant with antibacterial, antiviral, and antioxidant properties because of its high content of flavonoids, glucosides and glucosinolates. Therefore, we constructed a library of 294 phytochemicals of M. oleifera and filtered it through the FAF-Drugs4. Further, molecular docking studies of filtered phytochemicals were performed with Mpro enzyme to investigate the binding interactions. Drug likeness properties, ADMET prediction were analyzed to determine the therapeutic aspect of these compounds. Based on the binding energy score of the top 4 compounds, the results indicate that Vicenin-2 has the highest binding affinity (-8.6 kcal mol(-1)) as compared to the reference molecule (-8.4 kcal mol(-1)). ADMET result reveals that all top four compounds have minimal toxic effects and good absorption. Further, 500 ns molecular dynamics simulation of the top four compounds showed that Kaempferol-3-O-rutinoside and Vitexin have good stability with Mpro. These two compounds were then subjected for MMPBSA (last 50 ns) calculation to analyze the protein-ligand stability and dynamic behavior. Kaempferol-3-O-rutinoside and Vitexin showed very good binding free energy i.e. -40.136 kJ mol(-1) and -26.784 kJ mol(-1), respectively. Promising outcomes from MD simulations evidence the worth of these compounds for future drug development to combat coronavirus disease.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=34151733 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34151733 #FOAvip English Wikipedia <ref>{{Cite pmid|34151733}}</ref> Screening of potential bio-molecules from Moringa olifera against SARS-CoV-2 main protease using computational approaches #MMPMID34151733 Mathpal S; Sharma P; Joshi T; Joshi T; Pande V; Chandra S J Biomol Struct Dyn 2022[]; 40 (20): 9885-9896 PMID34151733show ga COVID-19 caused by SARS-CoV-2 is responsible for the deaths of millions of people worldwide. It is having devastating effects on the people of all countries. In this regard, the phytochemicals of medicinal plants could be explored to prevent this disease. M. oleifera is a miracle plant with antibacterial, antiviral, and antioxidant properties because of its high content of flavonoids, glucosides and glucosinolates. Therefore, we constructed a library of 294 phytochemicals of M. oleifera and filtered it through the FAF-Drugs4. Further, molecular docking studies of filtered phytochemicals were performed with Mpro enzyme to investigate the binding interactions. Drug likeness properties, ADMET prediction were analyzed to determine the therapeutic aspect of these compounds. Based on the binding energy score of the top 4 compounds, the results indicate that Vicenin-2 has the highest binding affinity (-8.6 kcal mol(-1)) as compared to the reference molecule (-8.4 kcal mol(-1)). ADMET result reveals that all top four compounds have minimal toxic effects and good absorption. Further, 500 ns molecular dynamics simulation of the top four compounds showed that Kaempferol-3-O-rutinoside and Vitexin have good stability with Mpro. These two compounds were then subjected for MMPBSA (last 50 ns) calculation to analyze the protein-ligand stability and dynamic behavior. Kaempferol-3-O-rutinoside and Vitexin showed very good binding free energy i.e. -40.136 kJ mol(-1) and -26.784 kJ mol(-1), respectively. Promising outcomes from MD simulations evidence the worth of these compounds for future drug development to combat coronavirus disease.Communicated by Ramaswamy H. Sarma. |*Coronavirus 3C Proteases/antagonists & inhibitors[MESH] |*Moringa/chemistry[MESH] |*Phytochemicals/pharmacology[MESH] |*Protease Inhibitors/pharmacology[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH]Screening of potential bio-molecules from Moringa olifera against SARS(epmc).pdf DeepDyve Pubget Overpricing