Use my Search Websuite to scan PubMed, PMCentral, Journal Hosts and Journal Archives, FullText. Kick-your-searchterm to multiple Engines kick-your-query now !>

A dictionary by aggregated review articles of nephrology, medicine and the life sciences Your one-stop-run pathway from word to the immediate pdf of peer-reviewed on-topic knowledge.

10.3389/fmolb.2020.627767 http://scihub22266oqcxt.onion/10.3389/fmolb.2020.627767 33490110!7817976!33490110     free     free     free 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 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 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 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 280.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 280.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Front+Mol+Biosci 2020 ; 7 (ä): 627767 Nephropedia Template TP {{tp|p=33490110|t=2020. Molecular Docking and Molecular Dynamics Aided Virtual Search of OliveNet Directory for Secoiridoids to Combat SARS-CoV-2 Infection and Associated Hyperinflammatory Responses |pdf=|usr=}}{{33490110}} gab.com Text Molecular Docking and Molecular Dynamics Aided Virtual Search of OliveNet Directory for Secoiridoids to Combat SARS-CoV-2 Infection and Associated Hyperinflammatory Responses JO: Front Mol Biosci http://www.kidney.de/pget.php?&tw=1&pmid=33490110 #FOAvip Molecular docking and molecular dynamics aided virtual search of OliveNet directory identified potential secoiridoids that combat SARS-CoV-2 entry, replication, and associated hyperinflammatory responses. OliveNet is an active directory of phytochemicals obtained from different parts of the olive tree, Olea europaea (Oleaceae). Olive oil, olive fruits containing phenolics, known for their health benefits, are indispensable in the Mediterranean and Arabian diets. Secoiridoids is the largest group of olive phenols and is exclusive to the olive fruits. Functional food like olive fruits could help prevent and alleviate viral disease at an affordable cost. A systematized virtual search of 932 conformers of 78 secoiridoids utilizing Autodock Vina, followed by precision docking using Idock and Smina indicated that Nuzhenide oleoside (NZO), Oleuropein dimer (OED), and Dihydro oleuropein (DHO) blocked the SARS-CoV-2 spike (S) protein-ACE-2 interface; Demethyloleuropein (DMO), Neo-nuzhenide (NNZ), and Nuzhenide (NZE) blocked the SARS-CoV-2 main protease (M(pro)). Molecular dynamics (MD) simulation of the NZO-S-protein-ACE-2 complex by Desmond revealed stability during 50 ns. RMSD of the NZO-S-protein-ACE-2 complex converged at 2.1 A after 20 ns. During MD, the interaction fractions confirmed multiple interactions of NZO with Lys417, a crucial residue for inhibition of S protein. MD of DMO-M(pro) complex proved its stability as the RMSD converged at 1.6 A. Analysis of interactions during MD confirmed the interaction of Cys145 of M(pro) with DMO and, thus, its inhibition. The docking predicted IC(50) of NZO and DMO was 11.58 and 6.44 muM, respectively. Molecular docking and dynamics of inhibition of the S protein and M(pro) by NZO and DMO correlated well. Docking of the six-hit secoiridoids to IL1R, IL6R, and TNFR1, the receptors of inflammatory cytokines IL1beta, IL6, and TNFalpha, revealed the anti-inflammatory potential except for DHO. Due to intricate structures, the secoiridoids violated Lipinski's rule of five. However, the drug scores of secoiridoids supported their use as drugs. The ADMET predictions implied that the secoiridoids are non-toxic and pose low oral absorption. Secoiridoids need further optimization and are a suitable lead for the discovery of anti-SARS-CoV-2 therapeutics. For the moment, olive secoiridoids presents an accessible mode of prevention and therapy of SARS-CoV-2 infection. Twit Text FOAVip Molecular Docking and Molecular Dynamics Aided Virtual Search of OliveNet Directory for Secoiridoids to Combat SARS-CoV-2 Infection and Associated Hyperinflammatory Responses ????Front Mol Biosci http://www.kidney.de/pget.php?&tw=1&pmid=33490110 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33490110 #FOAvip English Wikipedia <ref>{{Cite pmid|33490110}}</ref> Molecular Docking and Molecular Dynamics Aided Virtual Search of OliveNet Directory for Secoiridoids to Combat SARS-CoV-2 Infection and Associated Hyperinflammatory Responses #MMPMID33490110 Thangavel N; Al Bratty M; Al Hazmi HA; Najmi A; Ali Alaqi RO Front Mol Biosci 2020[]; 7 (ä): 627767 PMID33490110show ga Molecular docking and molecular dynamics aided virtual search of OliveNet directory identified potential secoiridoids that combat SARS-CoV-2 entry, replication, and associated hyperinflammatory responses. OliveNet is an active directory of phytochemicals obtained from different parts of the olive tree, Olea europaea (Oleaceae). Olive oil, olive fruits containing phenolics, known for their health benefits, are indispensable in the Mediterranean and Arabian diets. Secoiridoids is the largest group of olive phenols and is exclusive to the olive fruits. Functional food like olive fruits could help prevent and alleviate viral disease at an affordable cost. A systematized virtual search of 932 conformers of 78 secoiridoids utilizing Autodock Vina, followed by precision docking using Idock and Smina indicated that Nuzhenide oleoside (NZO), Oleuropein dimer (OED), and Dihydro oleuropein (DHO) blocked the SARS-CoV-2 spike (S) protein-ACE-2 interface; Demethyloleuropein (DMO), Neo-nuzhenide (NNZ), and Nuzhenide (NZE) blocked the SARS-CoV-2 main protease (M(pro)). Molecular dynamics (MD) simulation of the NZO-S-protein-ACE-2 complex by Desmond revealed stability during 50 ns. RMSD of the NZO-S-protein-ACE-2 complex converged at 2.1 A after 20 ns. During MD, the interaction fractions confirmed multiple interactions of NZO with Lys417, a crucial residue for inhibition of S protein. MD of DMO-M(pro) complex proved its stability as the RMSD converged at 1.6 A. Analysis of interactions during MD confirmed the interaction of Cys145 of M(pro) with DMO and, thus, its inhibition. The docking predicted IC(50) of NZO and DMO was 11.58 and 6.44 muM, respectively. Molecular docking and dynamics of inhibition of the S protein and M(pro) by NZO and DMO correlated well. Docking of the six-hit secoiridoids to IL1R, IL6R, and TNFR1, the receptors of inflammatory cytokines IL1beta, IL6, and TNFalpha, revealed the anti-inflammatory potential except for DHO. Due to intricate structures, the secoiridoids violated Lipinski's rule of five. However, the drug scores of secoiridoids supported their use as drugs. The ADMET predictions implied that the secoiridoids are non-toxic and pose low oral absorption. Secoiridoids need further optimization and are a suitable lead for the discovery of anti-SARS-CoV-2 therapeutics. For the moment, olive secoiridoids presents an accessible mode of prevention and therapy of SARS-CoV-2 infection. äMolecular Docking and Molecular Dynamics Aided Virtual Search of Olive(epmc).pdf DeepDyve Pubget Overpricing