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10.1080/07391102.2020.1777903 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1777903 C7309301!7309301 !34281489     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=34281489 &cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215 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 Warning: imagejpeg(C:\Inetpub\vhosts\kidney.de\httpdocs\phplern\34281489 .jpg): Failed to open stream: No such file or directory in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 117       J+Biomol+Struct+Dyn 2021 ; 39 (12 ): 4427-4432 Nephropedia Template TP {{tp|p=34281489 |t=2021. Leucoefdin a potential inhibitor against SARS CoV-2 M(pro) |pdf=|usr=}}{{34281489 }} gab.com Text Leucoefdin a potential inhibitor against SARS CoV-2 M(pro) JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=34281489 #FOAvip Leucoefdin an important constituent of various fruits such as banana, raspberry, etc. was explored to target M(Pro) protease of SARS Co-V 2. Ligand was found to bind at active site of M(Pro) with large negative binding energies in molecular docking and simulation study. The docking results showed that Leucoefdin interacted with the M(Pro) by forming hydrogen bonds, at Leu 141, His163, His 164, and Glu 166. Other non-bonded interactions were seen at Met49, Pro52, Tyr54, Phe140, Leu141, Cys145 and Met165. Results of Leucoefdin was in coherence with the recently reported M(Pro) protease-inhibitor complex. It even displayed better binding energies (kcal/mol) in HTVS (-6.28), SP (-7.28), XP (-9.29) and MMGBSA (-44.71) as compared to the reference ligand [HTVS (-4.87), SP (-6.79), XP (-5.75) and MMGBSA (-47.76)]. Leucoefdin-M(Pro) complex on molecular dynamic simulation showed initial fluctuations in RMSD plot for a certain period and attained equilibrium which remained stable during entire simulation for 150?ns. RMSF of protein showed less secondary structure fluctuations and a greater number of H-bond formation with Leucoefdin during 150?ns simulation. Post simulation MMGBSA analysis showed binding energy of -45.98?Kcal/mol. These findings indicated the potential of Leucoefdin as lead compound in R&D for drug discovery and development against SARS CoV-2.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Leucoefdin a potential inhibitor against SARS CoV-2 M(pro) ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=34281489 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34281489 #FOAvip English Wikipedia <ref>{{Cite pmid|34281489 }}</ref> Leucoefdin a potential inhibitor against SARS CoV-2 M(pro) #MMPMID34281489 Singh A ; Mishra A J Biomol Struct Dyn 2021[Aug]; 39 (12 ): 4427-4432 PMID34281489 show ga Leucoefdin an important constituent of various fruits such as banana, raspberry, etc. was explored to target M(Pro) protease of SARS Co-V 2. Ligand was found to bind at active site of M(Pro) with large negative binding energies in molecular docking and simulation study. The docking results showed that Leucoefdin interacted with the M(Pro) by forming hydrogen bonds, at Leu 141, His163, His 164, and Glu 166. Other non-bonded interactions were seen at Met49, Pro52, Tyr54, Phe140, Leu141, Cys145 and Met165. Results of Leucoefdin was in coherence with the recently reported M(Pro) protease-inhibitor complex. It even displayed better binding energies (kcal/mol) in HTVS (-6.28), SP (-7.28), XP (-9.29) and MMGBSA (-44.71) as compared to the reference ligand [HTVS (-4.87), SP (-6.79), XP (-5.75) and MMGBSA (-47.76)]. Leucoefdin-M(Pro) complex on molecular dynamic simulation showed initial fluctuations in RMSD plot for a certain period and attained equilibrium which remained stable during entire simulation for 150?ns. RMSF of protein showed less secondary structure fluctuations and a greater number of H-bond formation with Leucoefdin during 150?ns simulation. Post simulation MMGBSA analysis showed binding energy of -45.98?Kcal/mol. These findings indicated the potential of Leucoefdin as lead compound in R&D for drug discovery and development against SARS CoV-2.Communicated by Ramaswamy H. Sarma. |*COVID-19 [MESH] |*Severe Acute Respiratory Syndrome [MESH] |Flavonoids [MESH] |Humans [MESH] |Molecular Docking Simulation [MESH] |Protease Inhibitors [MESH]Leucoefdin a potential inhibitor against SARS CoV-2 M(pro) (epmc).pdf DeepDyve Pubget Overpricing